1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone

C₈₁H₈₁N₁₅O₃S₃ — CID 157068011

About 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone

1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 157068011) has the molecular formula C₈₁H₈₁N₁₅O₃S₃ and a molecular weight of 1408.84 g/mol. Its IUPAC name is 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone
• PubChem CID: 157068011
• Molecular Formula: C₈₁H₈₁N₁₅O₃S₃
• Molecular Weight: 1408.84 g/mol
• Exact Mass: 1407.58
• IUPAC Name: 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone
• SMILES: Cc1cc(C(=O)Cc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@@H]1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@H]1SCCNc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/3C27H27N5OS/c3*1-17-15-20(23(33)16-19-7-6-12-28-18(19)2)9-10-21(17)26-24-25(22-8-4-5-11-29-22)31-32(3)27(24)30-13-14-34-26/h3*4-12,15,26,30H,13-14,16H2,1-3H3/t2*26-;/m10./s1
• InChIKey: ACCIEKDAHIILKT-BRLFTNGRSA-N
• XLogP: 15.50
• TPSA: 218.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.84
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?

The IUPAC name of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone (CID 157068011) is 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone.

What is the SMILES notation for 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?

The canonical SMILES for 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1cc(C(=O)Cc2cccnc2C)ccc1C1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@@H]1SCCNc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Cc2cccnc2C)ccc1[C@H]1SCCNc2c1c(-c1ccccn1)nn2C.

What is the InChIKey of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?

The InChIKey is ACCIEKDAHIILKT-BRLFTNGRSA-N. The full InChI is InChI=1S/3C27H27N5OS/c3*1-17-15-20(23(33)16-19-7-6-12-28-18(19)2)9-10-21(17)26-24-25(22-8-4-5-11-29-22)31-32(3)27(24)30-13-14-34-26/h3*4-12,15,26,30H,13-14,16H2,1-3H3/t2*26-;/m10./s1.

What are the key properties of 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone?

1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 1408.84 g/mol, XLogP of 15.50, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4R)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[3-methyl-4-[(4S)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenyl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 157068011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157068011 — identifiers, structure, computed properties (public domain)

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