N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

C19H13ClN4O3S — CID 108768206

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O
InChIInChI=1S/C19H13ClN4O3S/c20-8-13-10-28-19(22-13)23-16(25)11-4-5-14-15(7-11)18(27)24(17(14)26)9-12-3-1-2-6-21-12/h1-7,10H,8-9H2,(H,22,23,25)
InChIKeyBGNARVQESQZMNJ-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.33
Rot. Bonds5

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 108768206) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
PubChem CID108768206
Molecular FormulaC19H13ClN4O3S
Molecular Weight412.86 g/mol
Exact Mass412.04
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O
InChIInChI=1S/C19H13ClN4O3S/c20-8-13-10-28-19(22-13)23-16(25)11-4-5-14-15(7-11)18(27)24(17(14)26)9-12-3-1-2-6-21-12/h1-7,10H,8-9H2,(H,22,23,25)
InChIKeyBGNARVQESQZMNJ-UHFFFAOYSA-N
XLogP3.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 163301099
2-benzyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 30185543
2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 39042783
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361609
methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768078
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767006
1,3-dioxo-2-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 108769722
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750653
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 36780097
N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767410

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (CID 108768206) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is O=C(Nc1nc(CCl)cs1)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is BGNARVQESQZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c20-8-13-10-28-19(22-13)23-16(25)11-4-5-14-15(7-11)18(27)24(17(14)26)9-12-3-1-2-6-21-12/h1-7,10H,8-9H2,(H,22,23,25).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 108768206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).