[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C70H73ClN18O13S6 — CID 157335709

IUPAC[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCC(=O)OC(C(=O)Cl)c1ccccc1.CC(=O)OC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(OC(C)=O)c3ccccc3)s2)s1)c1ccccc1.Nc1nnc(CCCCc2nnc(N)s2)s1.O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3ccccc3)s2)s1)C(O)c1ccccc1
InChIInChI=1S/C28H28N6O6S2.C24H24N6O4S2.C10H9ClO3.C8H12N6S2/c1-17(35)39-23(19-11-5-3-6-12-19)25(37)29-27-33-31-21(41-27)15-9-10-16-22-32-34-28(42-22)30-26(38)24(40-18(2)36)20-13-7-4-8-14-20;31-19(15-9-3-1-4-10-15)21(33)25-23-29-27-17(35-23)13-7-8-14-18-28-30-24(36-18)26-22(34)20(32)16-11-5-2-6-12-16;1-7(12)14-9(10(11)13)8-5-3-2-4-6-8;9-7-13-11-5(15-7)3-1-2-4-6-12-14-8(10)16-6/h3-8,11-14,23-24H,9-10,15-16H2,1-2H3,(H,29,33,37)(H,30,34,38);1-6,9-12,19-20,31-32H,7-8,13-14H2,(H,25,29,33)(H,26,30,34);2-6,9H,1H3;1-4H2,(H2,9,13)(H2,10,14)
InChIKeyBFUVEYRMQHDRBK-UHFFFAOYSA-N
MW1602.32 g/mol
LogP10.92
Rot. Bonds32

About [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 157335709) has the molecular formula C70H73ClN18O13S6 and a molecular weight of 1602.32 g/mol. Its IUPAC name is [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID157335709
Molecular FormulaC70H73ClN18O13S6
Molecular Weight1602.32 g/mol
Exact Mass1600.36
IUPAC Name[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCC(=O)OC(C(=O)Cl)c1ccccc1.CC(=O)OC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(OC(C)=O)c3ccccc3)s2)s1)c1ccccc1.Nc1nnc(CCCCc2nnc(N)s2)s1.O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3ccccc3)s2)s1)C(O)c1ccccc1
InChIInChI=1S/C28H28N6O6S2.C24H24N6O4S2.C10H9ClO3.C8H12N6S2/c1-17(35)39-23(19-11-5-3-6-12-19)25(37)29-27-33-31-21(41-27)15-9-10-16-22-32-34-28(42-22)30-26(38)24(40-18(2)36)20-13-7-4-8-14-20;31-19(15-9-3-1-4-10-15)21(33)25-23-29-27-17(35-23)13-7-8-14-18-28-30-24(36-18)26-22(34)20(32)16-11-5-2-6-12-16;1-7(12)14-9(10(11)13)8-5-3-2-4-6-8;9-7-13-11-5(15-7)3-1-2-4-6-12-14-8(10)16-6/h3-8,11-14,23-24H,9-10,15-16H2,1-2H3,(H,29,33,37)(H,30,34,38);1-6,9-12,19-20,31-32H,7-8,13-14H2,(H,25,29,33)(H,26,30,34);2-6,9H,1H3;1-4H2,(H2,9,13)(H2,10,14)
InChIKeyBFUVEYRMQHDRBK-UHFFFAOYSA-N
XLogP10.92
TPSA459.55 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.32
LogP ≤ 510.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide with MolForge

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Related Compounds

[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane
CID 74982438
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
[2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate
CID 123347747
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 74982605
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 146189741
[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane
CID 158510911
2-amino-N-[5-[4-[5-(2-amino-2-phenylacetyl)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123326629
2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 74982436
[(1S)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl] acetate
CID 763099
(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
CID 118620930
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 157335709) is [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is CC(=O)OC(C(=O)Cl)c1ccccc1.CC(=O)OC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(OC(C)=O)c3ccccc3)s2)s1)c1ccccc1.Nc1nnc(CCCCc2nnc(N)s2)s1.O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3ccccc3)s2)s1)C(O)c1ccccc1.
What is the InChIKey of [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is BFUVEYRMQHDRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S2.C24H24N6O4S2.C10H9ClO3.C8H12N6S2/c1-17(35)39-23(19-11-5-3-6-12-19)25(37)29-27-33-31-21(41-27)15-9-10-16-22-32-34-28(42-22)30-26(38)24(40-18(2)36)20-13-7-4-8-14-20;31-19(15-9-3-1-4-10-15)21(33)25-23-29-27-17(35-23)13-7-8-14-18-28-30-24(36-18)26-22(34)20(32)16-11-5-2-6-12-16;1-7(12)14-9(10(11)13)8-5-3-2-4-6-8;9-7-13-11-5(15-7)3-1-2-4-6-12-14-8(10)16-6/h3-8,11-14,23-24H,9-10,15-16H2,1-2H3,(H,29,33,37)(H,30,34,38);1-6,9-12,19-20,31-32H,7-8,13-14H2,(H,25,29,33)(H,26,30,34);2-6,9H,1H3;1-4H2,(H2,9,13)(H2,10,14).
What are the key properties of [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 1602.32 g/mol, XLogP of 10.92, 32 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 157335709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).