N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide

C22H24N8O3S — CID 59332221

IUPACN-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide
SMILESCOC[C@H]1CN(c2ncncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1
InChIInChI=1S/C22H24N8O3S/c1-28-17-5-3-4-6-18(17)30(22(28)32)21-27-16(12-34-21)20(31)26-15-9-23-13-25-19(15)29-8-7-24-14(10-29)11-33-2/h3-6,9,12-14,24H,7-8,10-11H2,1-2H3,(H,26,31)/t14-/m1/s1
InChIKeyRQIQZTHWOLYMQI-CQSZACIVSA-N
MW480.55 g/mol
LogP1.25
Rot. Bonds6

About N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide

N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59332221) has the molecular formula C22H24N8O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID59332221
Molecular FormulaC22H24N8O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC NameN-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide
SMILESCOC[C@H]1CN(c2ncncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1
InChIInChI=1S/C22H24N8O3S/c1-28-17-5-3-4-6-18(17)30(22(28)32)21-27-16(12-34-21)20(31)26-15-9-23-13-25-19(15)29-8-7-24-14(10-29)11-33-2/h3-6,9,12-14,24H,7-8,10-11H2,1-2H3,(H,26,31)/t14-/m1/s1
InChIKeyRQIQZTHWOLYMQI-CQSZACIVSA-N
XLogP1.25
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-methyl-2-oxo-4-(oxolan-2-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332029
2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59503865
1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one
CID 143666129
2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 143665950
tert-butyl 7-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;N-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane;3-methyl-1H-benzimidazol-2-one
CID 160990844
ethane;2-indazol-1-yl-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 143756710
N-[4-(1,4-diazepan-1-yl)-3-pyridinyl]-2-(2-oxo-3H-benzimidazol-1-yl)-1,3-thiazole-4-carboxamide;methane
CID 158472837
2-(4-hydroxy-2-oxo-3H-benzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71053448
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 59332017
2-(3-methyl-2-oxo-4H-quinazolin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332116
N-(5-cyano-2-piperazin-1-ylphenyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide;N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;2-(3,3-dimethyl-2-oxoindol-1-yl)-N-(5-fluoro-2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(3,3-dimethyl-2-oxoindol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 159300528
N-ethyl-4-[3-(methoxymethyl)piperazin-1-yl]pyridin-3-amine
CID 71143130

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide (CID 59332221) is N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide is COC[C@H]1CN(c2ncncc2NC(=O)c2csc(-n3c(=O)n(C)c4ccccc43)n2)CCN1.
What is the InChIKey of N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RQIQZTHWOLYMQI-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N8O3S/c1-28-17-5-3-4-6-18(17)30(22(28)32)21-27-16(12-34-21)20(31)26-15-9-23-13-25-19(15)29-8-7-24-14(10-29)11-33-2/h3-6,9,12-14,24H,7-8,10-11H2,1-2H3,(H,26,31)/t14-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide?
N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).