(4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H20ClN3O2 — CID 40533129

IUPAC(4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H]1C(c2ccccc2Cl)=NO[C@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-15-21(19-4-2-3-5-20(19)24)27-29-22(15)23(28)26-18-8-6-16(7-9-18)14-17-10-12-25-13-11-17/h2-13,15,22H,14H2,1H3,(H,26,28)/t15-,22+/m0/s1
InChIKeyNKWFDUAHKZBBCA-OYHNWAKOSA-N
MW405.89 g/mol
LogP4.70
Rot. Bonds5

About (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40533129) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40533129
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name(4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H]1C(c2ccccc2Cl)=NO[C@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-15-21(19-4-2-3-5-20(19)24)27-29-22(15)23(28)26-18-8-6-16(7-9-18)14-17-10-12-25-13-11-17/h2-13,15,22H,14H2,1H3,(H,26,28)/t15-,22+/m0/s1
InChIKeyNKWFDUAHKZBBCA-OYHNWAKOSA-N
XLogP4.70
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40533129) is (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@H]1C(c2ccccc2Cl)=NO[C@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is NKWFDUAHKZBBCA-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-15-21(19-4-2-3-5-20(19)24)27-29-22(15)23(28)26-18-8-6-16(7-9-18)14-17-10-12-25-13-11-17/h2-13,15,22H,14H2,1H3,(H,26,28)/t15-,22+/m0/s1.
What are the key properties of (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2-chlorophenyl)-4-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40533129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).