methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate

C20H19ClN4O3S — CID 167090732

IUPACmethyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4s3)CC2)ncn1
InChIInChI=1S/C20H19ClN4O3S/c1-28-20(27)16-9-15(22-10-23-16)18(26)24-13-5-2-11(3-6-13)19-25-14-8-12(21)4-7-17(14)29-19/h4,7-11,13H,2-3,5-6H2,1H3,(H,24,26)
InChIKeyXOTIWPJHFDXFBV-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.98
Rot. Bonds4

About methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate

methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 167090732) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID167090732
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Namemethyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4s3)CC2)ncn1
InChIInChI=1S/C20H19ClN4O3S/c1-28-20(27)16-9-15(22-10-23-16)18(26)24-13-5-2-11(3-6-13)19-25-14-8-12(21)4-7-17(14)29-19/h4,7-11,13H,2-3,5-6H2,1H3,(H,24,26)
InChIKeyXOTIWPJHFDXFBV-UHFFFAOYSA-N
XLogP3.98
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
methyl 2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate
CID 118644349
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 41420051
4-[1-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]amino]ethyl]pyridin-2-amine
CID 167090747
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
3-(5-chloro-1,3-benzothiazol-2-yl)cyclopentan-1-amine
CID 66030593
7-chloro-N-cyclopentylquinoline-2-carboxamide
CID 110490278
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 41419993
2-chloro-N-cyclopentyl-1,3-benzothiazole-5-carboxamide
CID 100786731
4-N,6-N-dicyclohexylpyrimidine-4,6-dicarboxamide
CID 131994880
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide
CID 175922324

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate (CID 167090732) is methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4s3)CC2)ncn1.
What is the InChIKey of methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is XOTIWPJHFDXFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-28-20(27)16-9-15(22-10-23-16)18(26)24-13-5-2-11(3-6-13)19-25-14-8-12(21)4-7-17(14)29-19/h4,7-11,13H,2-3,5-6H2,1H3,(H,24,26).
What are the key properties of methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate?
methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 430.92 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(5-chloro-1,3-benzothiazol-2-yl)cyclohexyl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 167090732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).