tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate

C28H32N6O6S — CID 59635447

IUPACtert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccncc1NC(=O)c1nc(-n2c(=O)n(C)c3ccc(O[C@H]4CCCN(C(=O)OC(C)(C)C)C4)cc32)cs1
InChIInChI=1S/C28H32N6O6S/c1-28(2,3)40-27(37)33-12-6-7-18(15-33)39-17-8-9-20-21(13-17)34(26(36)32(20)4)23-16-41-25(31-23)24(35)30-19-14-29-11-10-22(19)38-5/h8-11,13-14,16,18H,6-7,12,15H2,1-5H3,(H,30,35)/t18-/m0/s1
InChIKeyJPNQDSAWBKSRGK-SFHVURJKSA-N
MW580.67 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate

tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate (PubChem CID 59635447) has the molecular formula C28H32N6O6S and a molecular weight of 580.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate
PubChem CID59635447
Molecular FormulaC28H32N6O6S
Molecular Weight580.67 g/mol
Exact Mass580.21
IUPAC Nametert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccncc1NC(=O)c1nc(-n2c(=O)n(C)c3ccc(O[C@H]4CCCN(C(=O)OC(C)(C)C)C4)cc32)cs1
InChIInChI=1S/C28H32N6O6S/c1-28(2,3)40-27(37)33-12-6-7-18(15-33)39-17-8-9-20-21(13-17)34(26(36)32(20)4)23-16-41-25(31-23)24(35)30-19-14-29-11-10-22(19)38-5/h8-11,13-14,16,18H,6-7,12,15H2,1-5H3,(H,30,35)/t18-/m0/s1
InChIKeyJPNQDSAWBKSRGK-SFHVURJKSA-N
XLogP4.22
TPSA129.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate (CID 59635447) is tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate is COc1ccncc1NC(=O)c1nc(-n2c(=O)n(C)c3ccc(O[C@H]4CCCN(C(=O)OC(C)(C)C)C4)cc32)cs1.
What is the InChIKey of tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is JPNQDSAWBKSRGK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32N6O6S/c1-28(2,3)40-27(37)33-12-6-7-18(15-33)39-17-8-9-20-21(13-17)34(26(36)32(20)4)23-16-41-25(31-23)24(35)30-19-14-29-11-10-22(19)38-5/h8-11,13-14,16,18H,6-7,12,15H2,1-5H3,(H,30,35)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate?
tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 580.67 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[2-[(4-methoxy-3-pyridinyl)carbamoyl]-1,3-thiazol-4-yl]-1-methyl-2-oxobenzimidazol-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).