2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide

C21H21ClN2O3 — CID 25458503

IUPAC2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NC[C@H]1CCCCO1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C21H21ClN2O3/c22-16-7-4-14(5-8-16)11-20-24-18-12-15(6-9-19(18)27-20)21(25)23-13-17-3-1-2-10-26-17/h4-9,12,17H,1-3,10-11,13H2,(H,23,25)/t17-/m1/s1
InChIKeyXBGJCVWTXRTHFI-QGZVFWFLSA-N
MW384.86 g/mol
LogP4.37
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide

2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 25458503) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID25458503
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NC[C@H]1CCCCO1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C21H21ClN2O3/c22-16-7-4-14(5-8-16)11-20-24-18-12-15(6-9-19(18)27-20)21(25)23-13-17-3-1-2-10-26-17/h4-9,12,17H,1-3,10-11,13H2,(H,23,25)/t17-/m1/s1
InChIKeyXBGJCVWTXRTHFI-QGZVFWFLSA-N
XLogP4.37
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 100786908
2-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 133167285
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 53089368
N-(cycloheptylmethyl)-2-[(2-hydroxyphenyl)methyl]-1,3-benzoxazole-5-carboxamide
CID 155390103
4-[[2-(4-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427432
4-[(4-chlorophenoxy)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 895178
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103917
4-(aminomethyl)-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119300314
2-amino-6-chloro-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
CID 62159652
4-amino-3-fluoro-N-(oxan-2-ylmethyl)benzamide
CID 55103122
6-chloro-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 862279

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide (CID 25458503) is 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide is O=C(NC[C@H]1CCCCO1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is XBGJCVWTXRTHFI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-16-7-4-14(5-8-16)11-20-24-18-12-15(6-9-19(18)27-20)21(25)23-13-17-3-1-2-10-26-17/h4-9,12,17H,1-3,10-11,13H2,(H,23,25)/t17-/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 25458503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).