(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide

C29H33FN6O3 — CID 162282248

IUPAC(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide
SMILESCc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](Cc3nc4ccccc4o3)NC(=O)N3CCCC[C@@H]3C)[nH]2)c(F)c1
InChIInChI=1S/C29H33FN6O3/c1-17-11-12-20(21(30)14-17)24-16-31-27(34-24)19(3)32-28(37)23(35-29(38)36-13-7-6-8-18(36)2)15-26-33-22-9-4-5-10-25(22)39-26/h4-5,9-12,14,16,18-19,23H,6-8,13,15H2,1-3H3,(H,31,34)(H,32,37)(H,35,38)/t18-,19-,23-/m0/s1
InChIKeyNOLVOXSGZHPQJI-YDHSSHFGSA-N
MW532.62 g/mol
LogP5.04
Rot. Bonds7

About (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide

(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide (PubChem CID 162282248) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide
PubChem CID162282248
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide
SMILESCc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](Cc3nc4ccccc4o3)NC(=O)N3CCCC[C@@H]3C)[nH]2)c(F)c1
InChIInChI=1S/C29H33FN6O3/c1-17-11-12-20(21(30)14-17)24-16-31-27(34-24)19(3)32-28(37)23(35-29(38)36-13-7-6-8-18(36)2)15-26-33-22-9-4-5-10-25(22)39-26/h4-5,9-12,14,16,18-19,23H,6-8,13,15H2,1-3H3,(H,31,34)(H,32,37)(H,35,38)/t18-,19-,23-/m0/s1
InChIKeyNOLVOXSGZHPQJI-YDHSSHFGSA-N
XLogP5.04
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Amg 579
CID 59351313
N-(5-{(1s)-1-[(5-Fluoro-1,3-Benzoxazol-2-Yl)amino]ethyl}-2-Methylphenyl)imidazo[1,2-A]pyridine-3-Carboxamide
CID 86763813
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24791737
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(1-benzyl-2-oxazolo[4,5-b]pyridin-2-yl-2-oxo-ethyl)-acetamide
CID 10577682
1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]ethanone
CID 46208210
4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-1-methylpiperazin-2-one
CID 46208470
US10022387, Example 12
CID 122447522
(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 59327076
1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327160

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide?
The IUPAC name of (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide (CID 162282248) is (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide is Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](Cc3nc4ccccc4o3)NC(=O)N3CCCC[C@@H]3C)[nH]2)c(F)c1.
What is the InChIKey of (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide?
The InChIKey is NOLVOXSGZHPQJI-YDHSSHFGSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-17-11-12-20(21(30)14-17)24-16-31-27(34-24)19(3)32-28(37)23(35-29(38)36-13-7-6-8-18(36)2)15-26-33-22-9-4-5-10-25(22)39-26/h4-5,9-12,14,16,18-19,23H,6-8,13,15H2,1-3H3,(H,31,34)(H,32,37)(H,35,38)/t18-,19-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide?
(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide is sourced from PubChem (CID 162282248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).