N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

C24H28ClN3O2S — CID 3719640

IUPACN-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CC2CCCO2)c1C
InChIInChI=1S/C24H28ClN3O2S/c1-4-15(2)26-23(29)19-12-22(28(16(19)3)13-17-8-7-11-30-17)21-14-31-24(27-21)18-9-5-6-10-20(18)25/h5-6,9-10,12,14-15,17H,4,7-8,11,13H2,1-3H3,(H,26,29)
InChIKeyGBLCSDSQYVHILG-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.95
Rot. Bonds7

About N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3719640) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID3719640
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC NameN-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CC2CCCO2)c1C
InChIInChI=1S/C24H28ClN3O2S/c1-4-15(2)26-23(29)19-12-22(28(16(19)3)13-17-8-7-11-30-17)21-14-31-24(27-21)18-9-5-6-10-20(18)25/h5-6,9-10,12,14-15,17H,4,7-8,11,13H2,1-3H3,(H,26,29)
InChIKeyGBLCSDSQYVHILG-UHFFFAOYSA-N
XLogP5.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (CID 3719640) is N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(-c3ccccc3Cl)n2)n(CC2CCCO2)c1C.
What is the InChIKey of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is GBLCSDSQYVHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-4-15(2)26-23(29)19-12-22(28(16(19)3)13-17-8-7-11-30-17)21-14-31-24(27-21)18-9-5-6-10-20(18)25/h5-6,9-10,12,14-15,17H,4,7-8,11,13H2,1-3H3,(H,26,29).
What are the key properties of N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 458.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3719640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).