N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide

C18H17ClN4OS2 — CID 87673833

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cnc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nc1C
InChIInChI=1S/C18H17ClN4OS2/c1-11-8-20-17(22-12(11)2)25-10-16(24)23-18-21-9-15(26-18)7-13-4-3-5-14(19)6-13/h3-6,8-9H,7,10H2,1-2H3,(H,21,23,24)
InChIKeySMPMBNQPUDIHCX-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.52
Rot. Bonds6

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 87673833) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID87673833
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cnc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nc1C
InChIInChI=1S/C18H17ClN4OS2/c1-11-8-20-17(22-12(11)2)25-10-16(24)23-18-21-9-15(26-18)7-13-4-3-5-14(19)6-13/h3-6,8-9H,7,10H2,1-2H3,(H,21,23,24)
InChIKeySMPMBNQPUDIHCX-UHFFFAOYSA-N
XLogP4.52
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 30174224
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2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]acetamide
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CID 18836139
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1187764
2-acetamido-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43045656
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2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 135669322
(2S)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 58033052
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2239669
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3890826
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46693246

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 87673833) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cnc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nc1C.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SMPMBNQPUDIHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-11-8-20-17(22-12(11)2)25-10-16(24)23-18-21-9-15(26-18)7-13-4-3-5-14(19)6-13/h3-6,8-9H,7,10H2,1-2H3,(H,21,23,24).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 404.95 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,5-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 87673833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).