2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C17H18N6OS2 — CID 40703655

IUPAC2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nc(N)cc(N)n3)cs2)cc1
InChIInChI=1S/C17H18N6OS2/c1-10-2-4-11(5-3-10)20-15(24)7-16-21-12(8-25-16)9-26-17-22-13(18)6-14(19)23-17/h2-6,8H,7,9H2,1H3,(H,20,24)(H4,18,19,22,23)
InChIKeyPHEYCKXYLHJLCT-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 40703655) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID40703655
Molecular FormulaC17H18N6OS2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nc(N)cc(N)n3)cs2)cc1
InChIInChI=1S/C17H18N6OS2/c1-10-2-4-11(5-3-10)20-15(24)7-16-21-12(8-25-16)9-26-17-22-13(18)6-14(19)23-17/h2-6,8H,7,9H2,1H3,(H,20,24)(H4,18,19,22,23)
InChIKeyPHEYCKXYLHJLCT-UHFFFAOYSA-N
XLogP2.88
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112783626
2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2567540
N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 7797968
2-[4-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 46660216
2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112786225
N-(4-methylphenyl)-2-[4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 30546989
2-[4-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112775838
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2662711
2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 25482594
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 40703655) is 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CSc3nc(N)cc(N)n3)cs2)cc1.
What is the InChIKey of 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is PHEYCKXYLHJLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-10-2-4-11(5-3-10)20-15(24)7-16-21-12(8-25-16)9-26-17-22-13(18)6-14(19)23-17/h2-6,8H,7,9H2,1H3,(H,20,24)(H4,18,19,22,23).
What are the key properties of 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 386.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 40703655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).