N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide

C17H15ClN4O2S — CID 90809120

IUPACN-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccnc(Cl)c2)c(Nc2cccc(CO)c2)s1
InChIInChI=1S/C17H15ClN4O2S/c1-10-20-15(16(24)21-13-5-6-19-14(18)8-13)17(25-10)22-12-4-2-3-11(7-12)9-23/h2-8,22-23H,9H2,1H3,(H,19,21,24)
InChIKeyWTWNIWJLRLFCGA-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.99
Rot. Bonds5

About N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide

N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 90809120) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID90809120
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC NameN-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccnc(Cl)c2)c(Nc2cccc(CO)c2)s1
InChIInChI=1S/C17H15ClN4O2S/c1-10-20-15(16(24)21-13-5-6-19-14(18)8-13)17(25-10)22-12-4-2-3-11(7-12)9-23/h2-8,22-23H,9H2,1H3,(H,19,21,24)
InChIKeyWTWNIWJLRLFCGA-UHFFFAOYSA-N
XLogP3.99
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide (CID 90809120) is N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2ccnc(Cl)c2)c(Nc2cccc(CO)c2)s1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is WTWNIWJLRLFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-10-20-15(16(24)21-13-5-6-19-14(18)8-13)17(25-10)22-12-4-2-3-11(7-12)9-23/h2-8,22-23H,9H2,1H3,(H,19,21,24).
What are the key properties of N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide?
N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 374.85 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-5-[3-(hydroxymethyl)anilino]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90809120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).