N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide

C20H18Cl2N4OS — CID 134055846

IUPACN-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1cccnc1N1CCCC1
InChIInChI=1S/C20H18Cl2N4OS/c21-14-6-5-13(17(22)11-14)10-15-12-24-20(28-15)25-19(27)16-4-3-7-23-18(16)26-8-1-2-9-26/h3-7,11-12H,1-2,8-10H2,(H,24,25,27)
InChIKeyJQIMHUOXNHXRAP-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.29
Rot. Bonds5

About N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide

N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 134055846) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
PubChem CID134055846
Molecular FormulaC20H18Cl2N4OS
Molecular Weight433.36 g/mol
Exact Mass432.06
IUPAC NameN-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1cccnc1N1CCCC1
InChIInChI=1S/C20H18Cl2N4OS/c21-14-6-5-13(17(22)11-14)10-15-12-24-20(28-15)25-19(27)16-4-3-7-23-18(16)26-8-1-2-9-26/h3-7,11-12H,1-2,8-10H2,(H,24,25,27)
InChIKeyJQIMHUOXNHXRAP-UHFFFAOYSA-N
XLogP5.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide (CID 134055846) is N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide is O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1cccnc1N1CCCC1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The InChIKey is JQIMHUOXNHXRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c21-14-6-5-13(17(22)11-14)10-15-12-24-20(28-15)25-19(27)16-4-3-7-23-18(16)26-8-1-2-9-26/h3-7,11-12H,1-2,8-10H2,(H,24,25,27).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 433.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 134055846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).