(3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

C27H33N7O2S3 — CID 144631108

About (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

(3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (PubChem CID 144631108) has the molecular formula C27H33N7O2S3 and a molecular weight of 583.81 g/mol. Its IUPAC name is (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

Molecular Properties

• Compound Name: (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• PubChem CID: 144631108
• Molecular Formula: C27H33N7O2S3
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.19
• IUPAC Name: (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• SMILES: C/C=C\C=C(/C=C(C)CC)CC(=O)Nc1nnc(C2CCC(c3nnc(NSOCc4cccnc4)s3)C2)s1
• InChI: InChI=1S/C27H33N7O2S3/c1-4-6-8-19(13-18(3)5-2)14-23(35)29-26-32-30-24(37-26)21-10-11-22(15-21)25-31-33-27(38-25)34-39-36-17-20-9-7-12-28-16-20/h4,6-9,12-13,16,21-22H,5,10-11,14-15,17H2,1-3H3,(H,33,34)(H,29,32,35)/b6-4-,18-13?,19-8+
• InChIKey: UAWWOPQEUDADGW-XFSUULSZSA-N
• XLogP: 7.22
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The IUPAC name of (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (CID 144631108) is (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

What is the SMILES notation for (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The canonical SMILES for (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is C/C=C\C=C(/C=C(C)CC)CC(=O)Nc1nnc(C2CCC(c3nnc(NSOCc4cccnc4)s3)C2)s1.

What is the InChIKey of (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The InChIKey is UAWWOPQEUDADGW-XFSUULSZSA-N. The full InChI is InChI=1S/C27H33N7O2S3/c1-4-6-8-19(13-18(3)5-2)14-23(35)29-26-32-30-24(37-26)21-10-11-22(15-21)25-31-33-27(38-25)34-39-36-17-20-9-7-12-28-16-20/h4,6-9,12-13,16,21-22H,5,10-11,14-15,17H2,1-3H3,(H,33,34)(H,29,32,35)/b6-4-,18-13?,19-8+.

What are the key properties of (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

(3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide has a molecular weight of 583.81 g/mol, XLogP of 7.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is sourced from PubChem (CID 144631108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).