N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

C16H16ClN5OS2 — CID 52999431

IUPACN-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3nc(N(C)C)sc23)cc1Cl
InChIInChI=1S/C16H16ClN5OS2/c1-9-4-5-10(6-11(9)17)20-12(23)7-24-15-13-14(18-8-19-15)21-16(25-13)22(2)3/h4-6,8H,7H2,1-3H3,(H,20,23)
InChIKeyYJADSZGASZEKGH-UHFFFAOYSA-N
MW393.93 g/mol
LogP3.84
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 52999431) has the molecular formula C16H16ClN5OS2 and a molecular weight of 393.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID52999431
Molecular FormulaC16H16ClN5OS2
Molecular Weight393.93 g/mol
Exact Mass393.05
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3nc(N(C)C)sc23)cc1Cl
InChIInChI=1S/C16H16ClN5OS2/c1-9-4-5-10(6-11(9)17)20-12(23)7-24-15-13-14(18-8-19-15)21-16(25-13)22(2)3/h4-6,8H,7H2,1-3H3,(H,20,23)
InChIKeyYJADSZGASZEKGH-UHFFFAOYSA-N
XLogP3.84
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide with MolForge

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Related Compounds

Thienopyrimidine deriv. 19
CID 6539996
Thienopyrimidine deriv. 20
CID 6539997
Thienopyrimidine deriv. 21
CID 6539998
Thienopyrimidine deriv. 27
CID 6540004
Thienopyrimidine deriv. 89
CID 6540022
Thienopyrimidine deriv. 92
CID 6540025
Thienopyrimidine deriv. 96
CID 6540029
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N7-(3-chloro-4-fluorophenyl)-N2-(4-(piperidin-1-ylmethyl)phenyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 16036986
N7-(3-chloro-4-fluorophenyl)-N2-(4-((dimethylamino)methyl)phenyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 16037083
N7-(3-chloro-4-fluorophenyl)-N2-(4-(2-(dimethylamino)ethyl)phenyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 16037084
N7-(3-chloro-4-fluorophenyl)-N2-(4-(pyrrolidin-1-ylmethyl)phenyl)thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 16037085

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 52999431) is N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ncnc3nc(N(C)C)sc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is YJADSZGASZEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS2/c1-9-4-5-10(6-11(9)17)20-12(23)7-24-15-13-14(18-8-19-15)21-16(25-13)22(2)3/h4-6,8H,7H2,1-3H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 393.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 52999431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).