N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C21H29N5O2S — CID 98072822

IUPACN-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N(C)C)c(C2CCC(CNC(=O)c3sc(C)nc3C)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-12-19(29-14(3)24-12)20(27)23-10-15-6-8-16(9-7-15)18-17(21(28)26(4)5)11-22-13(2)25-18/h11,15-16H,6-10H2,1-5H3,(H,23,27)
InChIKeyAMOKMRGEKNICRO-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.26
Rot. Bonds5

About N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 98072822) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID98072822
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N(C)C)c(C2CCC(CNC(=O)c3sc(C)nc3C)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-12-19(29-14(3)24-12)20(27)23-10-15-6-8-16(9-7-15)18-17(21(28)26(4)5)11-22-13(2)25-18/h11,15-16H,6-10H2,1-5H3,(H,23,27)
InChIKeyAMOKMRGEKNICRO-UHFFFAOYSA-N
XLogP3.26
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 98072822) is N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N(C)C)c(C2CCC(CNC(=O)c3sc(C)nc3C)CC2)n1.
What is the InChIKey of N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is AMOKMRGEKNICRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-12-19(29-14(3)24-12)20(27)23-10-15-6-8-16(9-7-15)18-17(21(28)26(4)5)11-22-13(2)25-18/h11,15-16H,6-10H2,1-5H3,(H,23,27).
What are the key properties of N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(dimethylcarbamoyl)-2-methylpyrimidin-4-yl]cyclohexyl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 98072822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).