N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

C13H8Cl2FN5OS2 — CID 162346399

IUPACN-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(Cl)csc3F)s2)n1
InChIInChI=1S/C13H8Cl2FN5OS2/c1-5-18-8(15)2-9(19-5)20-13-17-3-7(24-13)12(22)21-10-6(14)4-23-11(10)16/h2-4H,1H3,(H,21,22)(H,17,18,19,20)
InChIKeyZVCROHLIVHWAHN-UHFFFAOYSA-N
MW404.28 g/mol
LogP4.74
Rot. Bonds4

About N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 162346399) has the molecular formula C13H8Cl2FN5OS2 and a molecular weight of 404.28 g/mol. Its IUPAC name is N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
PubChem CID162346399
Molecular FormulaC13H8Cl2FN5OS2
Molecular Weight404.28 g/mol
Exact Mass402.95
IUPAC NameN-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(Cl)csc3F)s2)n1
InChIInChI=1S/C13H8Cl2FN5OS2/c1-5-18-8(15)2-9(19-5)20-13-17-3-7(24-13)12(22)21-10-6(14)4-23-11(10)16/h2-4H,1H3,(H,21,22)(H,17,18,19,20)
InChIKeyZVCROHLIVHWAHN-UHFFFAOYSA-N
XLogP4.74
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (CID 162346399) is N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(Cl)csc3F)s2)n1.
What is the InChIKey of N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is ZVCROHLIVHWAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN5OS2/c1-5-18-8(15)2-9(19-5)20-13-17-3-7(24-13)12(22)21-10-6(14)4-23-11(10)16/h2-4H,1H3,(H,21,22)(H,17,18,19,20).
What are the key properties of N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 404.28 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorothiophen-3-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).