1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate

C30H29N7O2S2 — CID 123988190

IUPAC1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate
SMILESCCC=C(S/C(N)=N/C(=O)Cc1ccccc1C#N)C1CCC(c2nnc(NC(=O)Cc3ccccc3C#N)s2)C1
InChIInChI=1S/C30H29N7O2S2/c1-2-7-25(40-29(33)34-26(38)15-19-8-3-5-10-23(19)17-31)21-12-13-22(14-21)28-36-37-30(41-28)35-27(39)16-20-9-4-6-11-24(20)18-32/h3-11,21-22H,2,12-16H2,1H3,(H2,33,34,38)(H,35,37,39)
InChIKeyYPWAXUGQSBXLER-UHFFFAOYSA-N
MW583.74 g/mol
LogP5.46
Rot. Bonds9

About 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate

1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate (PubChem CID 123988190) has the molecular formula C30H29N7O2S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate.

Molecular Properties

Compound Name1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate
PubChem CID123988190
Molecular FormulaC30H29N7O2S2
Molecular Weight583.74 g/mol
Exact Mass583.18
IUPAC Name1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate
SMILESCCC=C(S/C(N)=N/C(=O)Cc1ccccc1C#N)C1CCC(c2nnc(NC(=O)Cc3ccccc3C#N)s2)C1
InChIInChI=1S/C30H29N7O2S2/c1-2-7-25(40-29(33)34-26(38)15-19-8-3-5-10-23(19)17-31)21-12-13-22(14-21)28-36-37-30(41-28)35-27(39)16-20-9-4-6-11-24(20)18-32/h3-11,21-22H,2,12-16H2,1H3,(H2,33,34,38)(H,35,37,39)
InChIKeyYPWAXUGQSBXLER-UHFFFAOYSA-N
XLogP5.46
TPSA157.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate?
The IUPAC name of 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate (CID 123988190) is 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate.
What is the SMILES notation for 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate?
The canonical SMILES for 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate is CCC=C(S/C(N)=N/C(=O)Cc1ccccc1C#N)C1CCC(c2nnc(NC(=O)Cc3ccccc3C#N)s2)C1.
What is the InChIKey of 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate?
The InChIKey is YPWAXUGQSBXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2S2/c1-2-7-25(40-29(33)34-26(38)15-19-8-3-5-10-23(19)17-31)21-12-13-22(14-21)28-36-37-30(41-28)35-27(39)16-20-9-4-6-11-24(20)18-32/h3-11,21-22H,2,12-16H2,1H3,(H2,33,34,38)(H,35,37,39).
What are the key properties of 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate?
1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate has a molecular weight of 583.74 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[2-(2-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]but-1-enyl N'-[2-(2-cyanophenyl)acetyl]carbamimidothioate is sourced from PubChem (CID 123988190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).