N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C21H24ClN5O2S2 — CID 53205875

IUPACN-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nc(N4CCCC4)sc3c(=O)n2C(C)C)c(Cl)c1
InChIInChI=1S/C21H24ClN5O2S2/c1-12(2)27-19(29)17-18(24-20(31-17)26-8-4-5-9-26)25-21(27)30-11-16(28)23-15-7-6-13(3)10-14(15)22/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,23,28)
InChIKeyNNMFFYCNKIUMKX-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.73
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 53205875) has the molecular formula C21H24ClN5O2S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID53205875
Molecular FormulaC21H24ClN5O2S2
Molecular Weight478.04 g/mol
Exact Mass477.11
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nc(N4CCCC4)sc3c(=O)n2C(C)C)c(Cl)c1
InChIInChI=1S/C21H24ClN5O2S2/c1-12(2)27-19(29)17-18(24-20(31-17)26-8-4-5-9-26)25-21(27)30-11-16(28)23-15-7-6-13(3)10-14(15)22/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,23,28)
InChIKeyNNMFFYCNKIUMKX-UHFFFAOYSA-N
XLogP4.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205612
N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205890
N-(3,5-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205596
N-(2,6-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205607
N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205879
N-(3,5-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205703
N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205606
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205535
N-(2-chlorophenyl)-2-[[2-(diethylamino)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205470
N-(2-chlorophenyl)-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206018
2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 53205772
2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 95186071

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 53205875) is N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3nc(N4CCCC4)sc3c(=O)n2C(C)C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is NNMFFYCNKIUMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S2/c1-12(2)27-19(29)17-18(24-20(31-17)26-8-4-5-9-26)25-21(27)30-11-16(28)23-15-7-6-13(3)10-14(15)22/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,23,28).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 478.04 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 53205875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).