N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C23H25ClN4O2 — CID 78881990

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C23H25ClN4O2/c1-16-21(22(27-30-16)18-8-4-5-9-19(18)24)23(29)26-15-17-10-11-20(25-14-17)28-12-6-2-3-7-13-28/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,26,29)
InChIKeyOLOWMAAKNWANAT-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.01
Rot. Bonds5

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 78881990) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID78881990
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C23H25ClN4O2/c1-16-21(22(27-30-16)18-8-4-5-9-19(18)24)23(29)26-15-17-10-11-20(25-14-17)28-12-6-2-3-7-13-28/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,26,29)
InChIKeyOLOWMAAKNWANAT-UHFFFAOYSA-N
XLogP5.01
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78888831
3-(2-chlorophenyl)-5-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122318020
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-(2-chlorophenyl)-N-[[6-(furan-3-yl)-3-pyridinyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 121196657
3-(2-chlorophenyl)-5-methyl-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 122318975
3-(2-chlorophenyl)-5-methyl-N-(5-piperidin-1-yl-2-pyridinyl)-1,2-oxazole-4-carboxamide
CID 75479899
3-(2-chlorophenyl)-5-methyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,2-oxazole-4-carboxamide
CID 16889576
3-(2-chlorophenyl)-5-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-4-carboxamide
CID 112817008
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 656333
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 78881990) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is OLOWMAAKNWANAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-16-21(22(27-30-16)18-8-4-5-9-19(18)24)23(29)26-15-17-10-11-20(25-14-17)28-12-6-2-3-7-13-28/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,26,29).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 78881990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).