tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C29H36N6O4S — CID 156697304

About tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 156697304) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 156697304
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4scnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C29H36N6O4S/c1-29(2,3)39-28(37)31-19-7-6-10-34(15-19)27(36)18-11-20-24(22(12-18)38-5)33(4)25(32-20)21-13-23-26(30-16-40-23)35(21)14-17-8-9-17/h11-13,16-17,19H,6-10,14-15H2,1-5H3,(H,31,37)/t19-/m1/s1
• InChIKey: XCCRRHXFOWJHKZ-LJQANCHMSA-N
• XLogP: 5.20
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 156697304) is tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4scnc4n3CC3CC3)n(C)c12.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is XCCRRHXFOWJHKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-29(2,3)39-28(37)31-19-7-6-10-34(15-19)27(36)18-11-20-24(22(12-18)38-5)33(4)25(32-20)21-13-23-26(30-16-40-23)35(21)14-17-8-9-17/h11-13,16-17,19H,6-10,14-15H2,1-5H3,(H,31,37)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 564.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 156697304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).