(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H22N4O3 — CID 170754438

IUPAC(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5C[C@@H]5N4)cc3)cc21
InChIInChI=1S/C23H22N4O3/c1-27-20-11-15(6-7-21(20)30-23(27)29)14-4-2-13(3-5-14)8-17(12-24)25-22(28)19-10-16-9-18(16)26-19/h2-7,11,16-19,26H,8-10H2,1H3,(H,25,28)/t16-,17-,18-,19-/m0/s1
InChIKeyYNWZAYBXLGVINY-VJANTYMQSA-N
MW402.45 g/mol
LogP2.10
Rot. Bonds5

About (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170754438) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170754438
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5C[C@@H]5N4)cc3)cc21
InChIInChI=1S/C23H22N4O3/c1-27-20-11-15(6-7-21(20)30-23(27)29)14-4-2-13(3-5-14)8-17(12-24)25-22(28)19-10-16-9-18(16)26-19/h2-7,11,16-19,26H,8-10H2,1H3,(H,25,28)/t16-,17-,18-,19-/m0/s1
InChIKeyYNWZAYBXLGVINY-VJANTYMQSA-N
XLogP2.10
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175985997
(2R,3aS,6aR)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754294
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 170754442
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 170754272
CID 170754659
CID 170754659
(2R,3aS,6aR)-N-[(1S)-2-[4-[2-[5-[4-[(2S)-2-[[(2S,3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carbonyl]amino]-2-cyanoethyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazol-7-yl]-4-cyanophenyl]phenyl]-1-cyanoethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754498
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
CID 170031046
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide
CID 170754348
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 170754401
(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide
CID 163209500

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170754438) is (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5C[C@@H]5N4)cc3)cc21.
What is the InChIKey of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YNWZAYBXLGVINY-VJANTYMQSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-27-20-11-15(6-7-21(20)30-23(27)29)14-4-2-13(3-5-14)8-17(12-24)25-22(28)19-10-16-9-18(16)26-19/h2-7,11,16-19,26H,8-10H2,1H3,(H,25,28)/t16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170754438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).