3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide

C21H21ClFN3O2S — CID 34986876

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C21H21ClFN3O2S/c1-13-18(20(25-28-13)19-14(22)6-4-7-15(19)23)21(27)24-12-16(17-8-5-11-29-17)26-9-2-3-10-26/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyGJQQXCKMBPIGCS-MRXNPFEDSA-N
MW433.94 g/mol
LogP5.07
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide (PubChem CID 34986876) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide
PubChem CID34986876
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C21H21ClFN3O2S/c1-13-18(20(25-28-13)19-14(22)6-4-7-15(19)23)21(27)24-12-16(17-8-5-11-29-17)26-9-2-3-10-26/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,24,27)/t16-/m1/s1
InChIKeyGJQQXCKMBPIGCS-MRXNPFEDSA-N
XLogP5.07
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide (CID 34986876) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@H](c1cccs1)N1CCCC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is GJQQXCKMBPIGCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S/c1-13-18(20(25-28-13)19-14(22)6-4-7-15(19)23)21(27)24-12-16(17-8-5-11-29-17)26-9-2-3-10-26/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,24,27)/t16-/m1/s1.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 34986876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).