chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

C62H69ClN12O8S2 — CID 157299288

IUPACchloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
SMILESCCCC(=O)OCCl.CCCC(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C31H34N6O4S.C26H26N6O2S.C5H9ClO2/c1-2-11-30(40)41-22-37(29(39)21-24-14-7-4-8-15-24)31-36-35-28(42-31)17-10-9-16-25-18-19-26(34-33-25)32-27(38)20-23-12-5-3-6-13-23;33-23(17-19-9-3-1-4-10-19)27-22-16-15-21(29-30-22)13-7-8-14-25-31-32-26(35-25)28-24(34)18-20-11-5-2-6-12-20;1-2-3-5(7)8-4-6/h3-8,12-15,18-19H,2,9-11,16-17,20-22H2,1H3,(H,32,34,38);1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,27,30,33)(H,28,32,34);2-4H2,1H3
InChIKeyBBSATRLAAYYSHS-UHFFFAOYSA-N
MW1209.90 g/mol
LogP10.73
Rot. Bonds29

About chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 157299288) has the molecular formula C62H69ClN12O8S2 and a molecular weight of 1209.90 g/mol. Its IUPAC name is chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Namechloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
PubChem CID157299288
Molecular FormulaC62H69ClN12O8S2
Molecular Weight1209.90 g/mol
Exact Mass1208.45
IUPAC Namechloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
SMILESCCCC(=O)OCCl.CCCC(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C31H34N6O4S.C26H26N6O2S.C5H9ClO2/c1-2-11-30(40)41-22-37(29(39)21-24-14-7-4-8-15-24)31-36-35-28(42-31)17-10-9-16-25-18-19-26(34-33-25)32-27(38)20-23-12-5-3-6-13-23;33-23(17-19-9-3-1-4-10-19)27-22-16-15-21(29-30-22)13-7-8-14-25-31-32-26(35-25)28-24(34)18-20-11-5-2-6-12-20;1-2-3-5(7)8-4-6/h3-8,12-15,18-19H,2,9-11,16-17,20-22H2,1H3,(H,32,34,38);1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,27,30,33)(H,28,32,34);2-4H2,1H3
InChIKeyBBSATRLAAYYSHS-UHFFFAOYSA-N
XLogP10.73
TPSA263.33 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.90
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide with MolForge

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Related Compounds

[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate
CID 146627006
[(2-cyclohexa-1,5-dien-1-ylacetyl)-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate
CID 123310211
N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982714
N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 74982735
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982757
N-[6-[4-[5-[[2-[3-(1-hydroxyethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982793
tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate
CID 149198860
1-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]ethyl N-ethylcarbamate
CID 74982800
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 147577272
2-(4,5-dichlorocyclohexa-1,3-dien-1-yl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 144921975

Frequently Asked Questions

What is the IUPAC name of chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The IUPAC name of chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (CID 157299288) is chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.
What is the SMILES notation for chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The canonical SMILES for chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is CCCC(=O)OCCl.CCCC(=O)OCN(C(=O)Cc1ccccc1)c1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1.
What is the InChIKey of chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The InChIKey is BBSATRLAAYYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S.C26H26N6O2S.C5H9ClO2/c1-2-11-30(40)41-22-37(29(39)21-24-14-7-4-8-15-24)31-36-35-28(42-31)17-10-9-16-25-18-19-26(34-33-25)32-27(38)20-23-12-5-3-6-13-23;33-23(17-19-9-3-1-4-10-19)27-22-16-15-21(29-30-22)13-7-8-14-25-31-32-26(35-25)28-24(34)18-20-11-5-2-6-12-20;1-2-3-5(7)8-4-6/h3-8,12-15,18-19H,2,9-11,16-17,20-22H2,1H3,(H,32,34,38);1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,27,30,33)(H,28,32,34);2-4H2,1H3.
What are the key properties of chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 1209.90 g/mol, XLogP of 10.73, 29 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl butanoate;[(2-phenylacetyl)-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate;2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 157299288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).