N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane

C29H36N6OS — CID 144993038

IUPACN-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane
SMILESCC.N/C(=C\c1cc(Cc2ccccc2)[nH]c1N)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C27H30N6OS.C2H6/c28-22(17-21-18-23(30-26(21)29)15-19-9-3-1-4-10-19)13-7-8-14-25-32-33-27(35-25)31-24(34)16-20-11-5-2-6-12-20;1-2/h1-6,9-12,17-18,30H,7-8,13-16,28-29H2,(H,31,33,34);1-2H3/b22-17-;
InChIKeyUNGQJUOIWWALLP-JJECXDOKSA-N
MW516.72 g/mol
LogP5.96
Rot. Bonds11

About N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane

N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane (PubChem CID 144993038) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane.

Molecular Properties

Compound NameN-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane
PubChem CID144993038
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC NameN-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane
SMILESCC.N/C(=C\c1cc(Cc2ccccc2)[nH]c1N)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C27H30N6OS.C2H6/c28-22(17-21-18-23(30-26(21)29)15-19-9-3-1-4-10-19)13-7-8-14-25-32-33-27(35-25)31-24(34)16-20-11-5-2-6-12-20;1-2/h1-6,9-12,17-18,30H,7-8,13-16,28-29H2,(H,31,33,34);1-2H3/b22-17-;
InChIKeyUNGQJUOIWWALLP-JJECXDOKSA-N
XLogP5.96
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 144992991
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-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 145168258
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 118621010
2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118620687
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144641055
N-(5-pent-4-ynyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 118621023
N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 148877738
N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144640994
N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
CID 166875802

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane?
The IUPAC name of N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane (CID 144993038) is N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane.
What is the SMILES notation for N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane?
The canonical SMILES for N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane is CC.N/C(=C\c1cc(Cc2ccccc2)[nH]c1N)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane?
The InChIKey is UNGQJUOIWWALLP-JJECXDOKSA-N. The full InChI is InChI=1S/C27H30N6OS.C2H6/c28-22(17-21-18-23(30-26(21)29)15-19-9-3-1-4-10-19)13-7-8-14-25-32-33-27(35-25)31-24(34)16-20-11-5-2-6-12-20;1-2/h1-6,9-12,17-18,30H,7-8,13-16,28-29H2,(H,31,33,34);1-2H3/b22-17-;.
What are the key properties of N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane?
N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane has a molecular weight of 516.72 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane is sourced from PubChem (CID 144993038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).