N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide

C18H19N5O2S2 — CID 52999583

IUPACN-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)cc1
InChIInChI=1S/C18H19N5O2S2/c1-25-13-6-4-12(5-7-13)21-14(24)10-26-17-15-16(19-11-20-17)22-18(27-15)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3,(H,21,24)
InChIKeyCFMSQYVIKQZVGG-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.43
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide (PubChem CID 52999583) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
PubChem CID52999583
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC NameN-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)cc1
InChIInChI=1S/C18H19N5O2S2/c1-25-13-6-4-12(5-7-13)21-14(24)10-26-17-15-16(19-11-20-17)22-18(27-15)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3,(H,21,24)
InChIKeyCFMSQYVIKQZVGG-UHFFFAOYSA-N
XLogP3.43
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 53073764
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 52999568
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
N-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 45499458
N-(4-chlorophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072158
N-(4-bromophenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999721
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999575
2-[[2-(4-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073812
N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999616
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53073774

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide (CID 52999583) is N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The InChIKey is CFMSQYVIKQZVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-25-13-6-4-12(5-7-13)21-14(24)10-26-17-15-16(19-11-20-17)22-18(27-15)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3,(H,21,24).
What are the key properties of N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide has a molecular weight of 401.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 52999583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).