N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C41H46N8O7S3 — CID 123831685

About N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 123831685) has the molecular formula C41H46N8O7S3 and a molecular weight of 859.07 g/mol. Its IUPAC name is N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

• Compound Name: N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• PubChem CID: 123831685
• Molecular Formula: C41H46N8O7S3
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.27
• IUPAC Name: N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2ccc3sc4c(c3c2)NCC(CC2CCC(NC(=O)c3ccc5sc6c(c5c3)NCC(C)NC6=O)CN2S(=O)(=O)C=C)NC4=O)C1
• InChI: InChI=1S/C41H46N8O7S3/c1-4-33(50)48-14-6-7-25(20-48)45-38(51)23-8-13-32-30(16-23)35-37(58-32)41(54)47-27(19-43-35)17-28-11-10-26(21-49(28)59(55,56)5-2)46-39(52)24-9-12-31-29(15-24)34-36(57-31)40(53)44-22(3)18-42-34/h4-5,8-9,12-13,15-16,22,25-28,42-43H,1-2,6-7,10-11,14,17-21H2,3H3,(H,44,53)(H,45,51)(H,46,52)(H,47,54)
• InChIKey: NHPBMDHNYYVFBM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 198.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The IUPAC name of N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 123831685) is N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

What is the SMILES notation for N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The canonical SMILES for N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2ccc3sc4c(c3c2)NCC(CC2CCC(NC(=O)c3ccc5sc6c(c5c3)NCC(C)NC6=O)CN2S(=O)(=O)C=C)NC4=O)C1.

What is the InChIKey of N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

The InChIKey is NHPBMDHNYYVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O7S3/c1-4-33(50)48-14-6-7-25(20-48)45-38(51)23-8-13-32-30(16-23)35-37(58-32)41(54)47-27(19-43-35)17-28-11-10-26(21-49(28)59(55,56)5-2)46-39(52)24-9-12-31-29(15-24)34-36(57-31)40(53)44-22(3)18-42-34/h4-5,8-9,12-13,15-16,22,25-28,42-43H,1-2,6-7,10-11,14,17-21H2,3H3,(H,44,53)(H,45,51)(H,46,52)(H,47,54).

What are the key properties of N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?

N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 859.07 g/mol, XLogP of 4.22, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-ethenylsulfonyl-6-[[5-oxo-9-[(1-prop-2-enoylpiperidin-3-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]methyl]piperidin-3-yl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 123831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).