5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide

C21H24ClFN6OS — CID 69251616

About 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 69251616) has the molecular formula C21H24ClFN6OS and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 69251616
• Molecular Formula: C21H24ClFN6OS
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide
• SMILES: [H]/N=C1\C(CC)=C(F)C(n2cc(CNC(=O)c3ccc(Cl)s3)nn2)=CC1N1CCCCC1
• InChI: InChI=1S/C21H24ClFN6OS/c1-2-14-19(23)15(10-16(20(14)24)28-8-4-3-5-9-28)29-12-13(26-27-29)11-25-21(30)17-6-7-18(22)31-17/h6-7,10,12,16,24H,2-5,8-9,11H2,1H3,(H,25,30)/b24-20+
• InChIKey: GDMPPVGBXPDFRH-HIXSDJFHSA-N
• XLogP: 4.29
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide (CID 69251616) is 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide is [H]/N=C1\C(CC)=C(F)C(n2cc(CNC(=O)c3ccc(Cl)s3)nn2)=CC1N1CCCCC1.

What is the InChIKey of 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide?

The InChIKey is GDMPPVGBXPDFRH-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H24ClFN6OS/c1-2-14-19(23)15(10-16(20(14)24)28-8-4-3-5-9-28)29-12-13(26-27-29)11-25-21(30)17-6-7-18(22)31-17/h6-7,10,12,16,24H,2-5,8-9,11H2,1H3,(H,25,30)/b24-20+.

What are the key properties of 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[1-(5-ethyl-6-fluoro-4-imino-3-piperidin-1-ylcyclohexa-1,5-dien-1-yl)triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 69251616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).