N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C₂₈H₃₇N₅O₂S — CID 138671181

About N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 138671181) has the molecular formula C₂₈H₃₇N₅O₂S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• PubChem CID: 138671181
• Molecular Formula: C₂₈H₃₇N₅O₂S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• SMILES: Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC6CC6)sc5CC4)CC3)cccc2n1
• InChI: InChI=1S/C28H37N5O2S/c1-32-17-23-22(3-2-4-24(23)31-32)27(34)29-21-9-7-19(8-10-21)11-14-33-15-12-25-26(13-16-33)36-28(30-25)35-18-20-5-6-20/h2-4,17,19-21H,5-16,18H2,1H3,(H,29,34)
• InChIKey: YNIKTPKUXBRCBT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The IUPAC name of N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 138671181) is N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The canonical SMILES for N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC6CC6)sc5CC4)CC3)cccc2n1.

What is the InChIKey of N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The InChIKey is YNIKTPKUXBRCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-32-17-23-22(3-2-4-24(23)31-32)27(34)29-21-9-7-19(8-10-21)11-14-33-15-12-25-26(13-16-33)36-28(30-25)35-18-20-5-6-20/h2-4,17,19-21H,5-16,18H2,1H3,(H,29,34).

What are the key properties of N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 507.70 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(cyclopropylmethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 138671181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138671181 — identifiers, structure, computed properties (public domain)

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