N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C41H51N9O4S — CID 135124361

About N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 135124361) has the molecular formula C41H51N9O4S and a molecular weight of 765.98 g/mol. Its IUPAC name is N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• PubChem CID: 135124361
• Molecular Formula: C41H51N9O4S
• Molecular Weight: 765.98 g/mol
• Exact Mass: 765.38
• IUPAC Name: N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(N4CCN(C)CC4)nc3)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C41H51N9O4S/c1-8-32-26-49(55(52,53)36-13-11-10-12-35(36)54-32)25-30-22-29(15-14-27(30)3)37(33-16-17-34-38(28(33)4)45-46-50(34)9-2)41(5,6)44-39(51)31-23-42-40(43-24-31)48-20-18-47(7)19-21-48/h10-17,22-24,32,37H,8-9,18-21,25-26H2,1-7H3,(H,44,51)/t32-,37+/m1/s1
• InChIKey: BDOVXDNGULNBNC-JJQXXVEZSA-N
• XLogP: 5.31
• TPSA: 138.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

The IUPAC name of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 135124361) is N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(N4CCN(C)CC4)nc3)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

The InChIKey is BDOVXDNGULNBNC-JJQXXVEZSA-N. The full InChI is InChI=1S/C41H51N9O4S/c1-8-32-26-49(55(52,53)36-13-11-10-12-35(36)54-32)25-30-22-29(15-14-27(30)3)37(33-16-17-34-38(28(33)4)45-46-50(34)9-2)41(5,6)44-39(51)31-23-42-40(43-24-31)48-20-18-47(7)19-21-48/h10-17,22-24,32,37H,8-9,18-21,25-26H2,1-7H3,(H,44,51)/t32-,37+/m1/s1.

What are the key properties of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 765.98 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 135124361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).