3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide

C24H19ClN6O3 — CID 170452486

IUPAC3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3c(-c4cn[nH]c4)cccc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H19ClN6O3/c25-16-4-1-3-14(9-16)22(32)29-18(23(33)31-24(13-26)7-8-24)10-20-30-21-17(15-11-27-28-12-15)5-2-6-19(21)34-20/h1-6,9,11-12,18H,7-8,10H2,(H,27,28)(H,29,32)(H,31,33)/t18-/m0/s1
InChIKeySSPOPEMBJAVWST-SFHVURJKSA-N
MW474.91 g/mol
LogP3.38
Rot. Bonds7

About 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide (PubChem CID 170452486) has the molecular formula C24H19ClN6O3 and a molecular weight of 474.91 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
PubChem CID170452486
Molecular FormulaC24H19ClN6O3
Molecular Weight474.91 g/mol
Exact Mass474.12
IUPAC Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3c(-c4cn[nH]c4)cccc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H19ClN6O3/c25-16-4-1-3-14(9-16)22(32)29-18(23(33)31-24(13-26)7-8-24)10-20-30-21-17(15-11-27-28-12-15)5-2-6-19(21)34-20/h1-6,9,11-12,18H,7-8,10H2,(H,27,28)(H,29,32)(H,31,33)/t18-/m0/s1
InChIKeySSPOPEMBJAVWST-SFHVURJKSA-N
XLogP3.38
TPSA136.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide with MolForge

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Related Compounds

(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide
CID 177369810
2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 174200395
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide
CID 45269361
N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 129283847
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 129164755
3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 43429419
6-(2-chlorophenyl)-N-[(2S)-1-[(4-cyano-1-ethylpiperidin-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 67070188
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
CID 110486700
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
CID 170452492
ethyl 5-[[1-[(1-cyanocyclopropyl)amino]-1-oxopentan-2-yl]carbamoyl]indole-1-carboxylate
CID 145020638
2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide
CID 174199882

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide (CID 170452486) is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide is N#CC1(NC(=O)[C@H](Cc2nc3c(-c4cn[nH]c4)cccc3o2)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The InChIKey is SSPOPEMBJAVWST-SFHVURJKSA-N. The full InChI is InChI=1S/C24H19ClN6O3/c25-16-4-1-3-14(9-16)22(32)29-18(23(33)31-24(13-26)7-8-24)10-20-30-21-17(15-11-27-28-12-15)5-2-6-19(21)34-20/h1-6,9,11-12,18H,7-8,10H2,(H,27,28)(H,29,32)(H,31,33)/t18-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide has a molecular weight of 474.91 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide is sourced from PubChem (CID 170452486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).