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

C18H18BrN5OS2 — CID 52999616

IUPACN-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)c(Br)c1
InChIInChI=1S/C18H18BrN5OS2/c1-11-4-5-13(12(19)8-11)22-14(25)9-26-17-15-16(20-10-21-17)23-18(27-15)24-6-2-3-7-24/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,22,25)
InChIKeyRGVHAVDJUYXQSN-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.49
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide (PubChem CID 52999616) has the molecular formula C18H18BrN5OS2 and a molecular weight of 464.41 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
PubChem CID52999616
Molecular FormulaC18H18BrN5OS2
Molecular Weight464.41 g/mol
Exact Mass463.01
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)c(Br)c1
InChIInChI=1S/C18H18BrN5OS2/c1-11-4-5-13(12(19)8-11)22-14(25)9-26-17-15-16(20-10-21-17)23-18(27-15)24-6-2-3-7-24/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,22,25)
InChIKeyRGVHAVDJUYXQSN-UHFFFAOYSA-N
XLogP4.49
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 53073764
N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
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-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53073774
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 52999568
N-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
N-(3,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999698
N-(4-bromophenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999721
N-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072215
N-(2-bromo-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926936

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide (CID 52999616) is N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The InChIKey is RGVHAVDJUYXQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5OS2/c1-11-4-5-13(12(19)8-11)22-14(25)9-26-17-15-16(20-10-21-17)23-18(27-15)24-6-2-3-7-24/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,22,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide has a molecular weight of 464.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 52999616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).