(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide

C31H41N7O3S — CID 145164741

IUPAC(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide
SMILESC/C=C\C=C(/C)CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CC(=O)N3CCC3)c2)s1
InChIInChI=1S/C31H41N7O3S/c1-3-4-9-22(2)18-27(39)34-26(33)15-14-25(32)12-5-6-13-29-36-37-31(42-29)35-28(40)20-23-10-7-11-24(19-23)21-30(41)38-16-8-17-38/h3-4,7,9-11,14-15,19H,5-6,8,12-13,16-18,20-21,32-33H2,1-2H3,(H,34,39)(H,35,37,40)/b4-3-,22-9+,25-14-,26-15+
InChIKeyLMFDOMKUMAZERY-BEKRQHPWSA-N
MW591.78 g/mol
LogP3.88
Rot. Bonds15

About (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide

(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide (PubChem CID 145164741) has the molecular formula C31H41N7O3S and a molecular weight of 591.78 g/mol. Its IUPAC name is (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide
PubChem CID145164741
Molecular FormulaC31H41N7O3S
Molecular Weight591.78 g/mol
Exact Mass591.30
IUPAC Name(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide
SMILESC/C=C\C=C(/C)CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CC(=O)N3CCC3)c2)s1
InChIInChI=1S/C31H41N7O3S/c1-3-4-9-22(2)18-27(39)34-26(33)15-14-25(32)12-5-6-13-29-36-37-31(42-29)35-28(40)20-23-10-7-11-24(19-23)21-30(41)38-16-8-17-38/h3-4,7,9-11,14-15,19H,5-6,8,12-13,16-18,20-21,32-33H2,1-2H3,(H,34,39)(H,35,37,40)/b4-3-,22-9+,25-14-,26-15+
InChIKeyLMFDOMKUMAZERY-BEKRQHPWSA-N
XLogP3.88
TPSA156.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.78
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide with MolForge

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Related Compounds

(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[[2-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide
CID 142295028
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-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide
CID 144921996
2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide
CID 139499592
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 74982818
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 139499556
N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
CID 139499368
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-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 144641034
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 139499369
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
tert-butyl N-[2-[3-[2-[[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]ethyl]carbamate
CID 144641174

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?
The IUPAC name of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide (CID 145164741) is (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide.
What is the SMILES notation for (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?
The canonical SMILES for (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide is C/C=C\C=C(/C)CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CC(=O)N3CCC3)c2)s1.
What is the InChIKey of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?
The InChIKey is LMFDOMKUMAZERY-BEKRQHPWSA-N. The full InChI is InChI=1S/C31H41N7O3S/c1-3-4-9-22(2)18-27(39)34-26(33)15-14-25(32)12-5-6-13-29-36-37-31(42-29)35-28(40)20-23-10-7-11-24(19-23)21-30(41)38-16-8-17-38/h3-4,7,9-11,14-15,19H,5-6,8,12-13,16-18,20-21,32-33H2,1-2H3,(H,34,39)(H,35,37,40)/b4-3-,22-9+,25-14-,26-15+.
What are the key properties of (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide?
(3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide has a molecular weight of 591.78 g/mol, XLogP of 3.88, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-[2-(azetidin-1-yl)-2-oxoethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-3-methylhepta-3,5-dienamide is sourced from PubChem (CID 145164741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).