propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C30H39N5O4S2 — CID 167262765

About propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 167262765) has the molecular formula C30H39N5O4S2 and a molecular weight of 597.81 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 167262765
• Molecular Formula: C30H39N5O4S2
• Molecular Weight: 597.81 g/mol
• Exact Mass: 597.24
• IUPAC Name: propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: [H]N=S(=O)(c1cc(NC(O)NCc2ccccc2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1)C1CC1
• InChI: InChI=1S/C30H39N5O4S2/c1-19(2)39-30(37)35-22-10-8-21(9-11-22)28-32-18-26(40-28)25-15-12-23(16-27(25)41(31,38)24-13-14-24)34-29(36)33-17-20-6-4-3-5-7-20/h3-7,12,15-16,18-19,21-22,24,29,31,33-34,36H,8-11,13-14,17H2,1-2H3,(H,35,37)
• InChIKey: OCMKTMHUZAGQRX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 136.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.81
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 167262765) is propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is [H]N=S(=O)(c1cc(NC(O)NCc2ccccc2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1)C1CC1.

What is the InChIKey of propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is OCMKTMHUZAGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S2/c1-19(2)39-30(37)35-22-10-8-21(9-11-22)28-32-18-26(40-28)25-15-12-23(16-27(25)41(31,38)24-13-14-24)34-29(36)33-17-20-6-4-3-5-7-20/h3-7,12,15-16,18-19,21-22,24,29,31,33-34,36H,8-11,13-14,17H2,1-2H3,(H,35,37).

What are the key properties of propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 597.81 g/mol, XLogP of 6.02, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[4-[[(benzylamino)-hydroxymethyl]amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167262765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).