(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one

C42H50N8O7 — CID 160651739

IUPAC(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc(NC2CC(O)C2)c(NC(=O)[C@@H]2CCCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2C1CC(O)C1
InChIInChI=1S/C21H26N4O4.C21H24N4O3/c1-11-20(12(2)29-25-11)13-6-7-16(22-14-9-15(26)10-14)18(8-13)24-21(28)17-4-3-5-19(27)23-17;1-11-20(12(2)28-24-11)13-6-7-18-17(8-13)23-21(16-4-3-5-19(27)22-16)25(18)14-9-15(26)10-14/h6-8,14-15,17,22,26H,3-5,9-10H2,1-2H3,(H,23,27)(H,24,28);6-8,14-16,26H,3-5,9-10H2,1-2H3,(H,22,27)/t14?,15?,17-;14?,15?,16-/m00/s1
InChIKeyRKMZUVOCWFZRMU-IMBZPGAJSA-N
MW778.91 g/mol
LogP5.85
Rot. Bonds8

About (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one (PubChem CID 160651739) has the molecular formula C42H50N8O7 and a molecular weight of 778.91 g/mol. Its IUPAC name is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
PubChem CID160651739
Molecular FormulaC42H50N8O7
Molecular Weight778.91 g/mol
Exact Mass778.38
IUPAC Name(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc(NC2CC(O)C2)c(NC(=O)[C@@H]2CCCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2C1CC(O)C1
InChIInChI=1S/C21H26N4O4.C21H24N4O3/c1-11-20(12(2)29-25-11)13-6-7-16(22-14-9-15(26)10-14)18(8-13)24-21(28)17-4-3-5-19(27)23-17;1-11-20(12(2)28-24-11)13-6-7-18-17(8-13)23-21(16-4-3-5-19(27)22-16)25(18)14-9-15(26)10-14/h6-8,14-15,17,22,26H,3-5,9-10H2,1-2H3,(H,23,27)(H,24,28);6-8,14-16,26H,3-5,9-10H2,1-2H3,(H,22,27)/t14?,15?,17-;14?,15?,16-/m00/s1
InChIKeyRKMZUVOCWFZRMU-IMBZPGAJSA-N
XLogP5.85
TPSA209.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one with MolForge

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Related Compounds

(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 172053308
4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine
CID 127031779
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]aniline
CID 137640750
N-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenyl]acetamide
CID 137641504
4-[[(1S,3S)-3-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]methyl]morpholine
CID 137642411
4-[2-[5-(3-Ethyl-5-methyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]ethyl]morpholine
CID 137649346
2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 137649906
4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-N,N-dimethylaniline
CID 137653562
4-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-phenylcyclopropyl)benzimidazol-1-yl]cyclohexan-1-ol
CID 168274716
US10343992, Example 158
CID 122590884
4-[[(1S,3R)-3-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]methyl]morpholine
CID 137657620

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one?
The IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one (CID 160651739) is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one.
What is the SMILES notation for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one?
The canonical SMILES for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc(NC2CC(O)C2)c(NC(=O)[C@@H]2CCCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1)n2C1CC(O)C1.
What is the InChIKey of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one?
The InChIKey is RKMZUVOCWFZRMU-IMBZPGAJSA-N. The full InChI is InChI=1S/C21H26N4O4.C21H24N4O3/c1-11-20(12(2)29-25-11)13-6-7-16(22-14-9-15(26)10-14)18(8-13)24-21(28)17-4-3-5-19(27)23-17;1-11-20(12(2)28-24-11)13-6-7-18-17(8-13)23-21(16-4-3-5-19(27)22-16)25(18)14-9-15(26)10-14/h6-8,14-15,17,22,26H,3-5,9-10H2,1-2H3,(H,23,27)(H,24,28);6-8,14-16,26H,3-5,9-10H2,1-2H3,(H,22,27)/t14?,15?,17-;14?,15?,16-/m00/s1.
What are the key properties of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one?
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one has a molecular weight of 778.91 g/mol, XLogP of 5.85, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3-hydroxycyclobutyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 160651739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).