N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide

C25H22N4O2S — CID 167978877

IUPACN-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)c2csc(-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C25H22N4O2S/c26-23(30)17-10-11-22(29-12-3-4-13-29)20(14-17)27-24(31)21-15-32-25(28-21)19-9-5-7-16-6-1-2-8-18(16)19/h1-2,5-11,14-15H,3-4,12-13H2,(H2,26,30)(H,27,31)
InChIKeyACLSSLKNIZQOFV-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.91
Rot. Bonds5

About N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 167978877) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide
PubChem CID167978877
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)c2csc(-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C25H22N4O2S/c26-23(30)17-10-11-22(29-12-3-4-13-29)20(14-17)27-24(31)21-15-32-25(28-21)19-9-5-7-16-6-1-2-8-18(16)19/h1-2,5-11,14-15H,3-4,12-13H2,(H2,26,30)(H,27,31)
InChIKeyACLSSLKNIZQOFV-UHFFFAOYSA-N
XLogP4.91
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide (CID 167978877) is N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide is NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2csc(-c3cccc4ccccc34)n2)c1.
What is the InChIKey of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ACLSSLKNIZQOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c26-23(30)17-10-11-22(29-12-3-4-13-29)20(14-17)27-24(31)21-15-32-25(28-21)19-9-5-7-16-6-1-2-8-18(16)19/h1-2,5-11,14-15H,3-4,12-13H2,(H2,26,30)(H,27,31).
What are the key properties of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2-naphthalen-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167978877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).