N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide

C40H42N10O2S2 — CID 123245911

About N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide

N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide (PubChem CID 123245911) has the molecular formula C40H42N10O2S2 and a molecular weight of 758.98 g/mol. Its IUPAC name is N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide
• PubChem CID: 123245911
• Molecular Formula: C40H42N10O2S2
• Molecular Weight: 758.98 g/mol
• Exact Mass: 758.29
• IUPAC Name: N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide
• SMILES: CCn1c(SC(C)(C)C(=O)Nc2ccccc2)nnc1-c1ccnc(-c2ccc(NC(=O)C3(Sc4nnc(-c5ccncc5)n4CC)CCCC3)cc2)c1
• InChI: InChI=1S/C40H42N10O2S2/c1-5-49-33(28-18-23-41-24-19-28)45-48-38(49)54-40(21-10-11-22-40)36(52)44-31-16-14-27(15-17-31)32-26-29(20-25-42-32)34-46-47-37(50(34)6-2)53-39(3,4)35(51)43-30-12-8-7-9-13-30/h7-9,12-20,23-26H,5-6,10-11,21-22H2,1-4H3,(H,43,51)(H,44,52)
• InChIKey: BONJSXFWEZPKQG-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.98
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide?

The IUPAC name of N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide (CID 123245911) is N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide.

What is the SMILES notation for N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide?

The canonical SMILES for N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide is CCn1c(SC(C)(C)C(=O)Nc2ccccc2)nnc1-c1ccnc(-c2ccc(NC(=O)C3(Sc4nnc(-c5ccncc5)n4CC)CCCC3)cc2)c1.

What is the InChIKey of N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide?

The InChIKey is BONJSXFWEZPKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N10O2S2/c1-5-49-33(28-18-23-41-24-19-28)45-48-38(49)54-40(21-10-11-22-40)36(52)44-31-16-14-27(15-17-31)32-26-29(20-25-42-32)34-46-47-37(50(34)6-2)53-39(3,4)35(51)43-30-12-8-7-9-13-30/h7-9,12-20,23-26H,5-6,10-11,21-22H2,1-4H3,(H,43,51)(H,44,52).

What are the key properties of N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide?

N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide has a molecular weight of 758.98 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 123245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).