N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

C26H28N6O4S2 — CID 3283420

About N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3283420) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3283420
• Molecular Formula: C26H28N6O4S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C
• InChI: InChI=1S/C26H28N6O4S2/c1-14(2)22(29-24(34)15-8-9-18-19(10-15)36-13-35-18)23-30-31-26(32(23)3)37-12-21(33)28-25-17(11-27)16-6-4-5-7-20(16)38-25/h8-10,14,22H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: PQZQTCBRORMIDN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 3283420) is N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C.

What is the InChIKey of N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is PQZQTCBRORMIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c1-14(2)22(29-24(34)15-8-9-18-19(10-15)36-13-35-18)23-30-31-26(32(23)3)37-12-21(33)28-25-17(11-27)16-6-4-5-7-20(16)38-25/h8-10,14,22H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,34).

What are the key properties of N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3283420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).