N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C12H12ClN7O2S2 — CID 146636518

IUPACN-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCC(C)n1ncc2c(=O)[nH]c(SCC(=O)Nc3nnc(Cl)s3)nc21
InChIInChI=1S/C12H12ClN7O2S2/c1-5(2)20-8-6(3-14-20)9(22)17-11(16-8)23-4-7(21)15-12-19-18-10(13)24-12/h3,5H,4H2,1-2H3,(H,15,19,21)(H,16,17,22)
InChIKeySWGSSFGLAPVBFB-UHFFFAOYSA-N
MW385.86 g/mol
LogP1.94
Rot. Bonds5

About N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 146636518) has the molecular formula C12H12ClN7O2S2 and a molecular weight of 385.86 g/mol. Its IUPAC name is N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID146636518
Molecular FormulaC12H12ClN7O2S2
Molecular Weight385.86 g/mol
Exact Mass385.02
IUPAC NameN-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCC(C)n1ncc2c(=O)[nH]c(SCC(=O)Nc3nnc(Cl)s3)nc21
InChIInChI=1S/C12H12ClN7O2S2/c1-5(2)20-8-6(3-14-20)9(22)17-11(16-8)23-4-7(21)15-12-19-18-10(13)24-12/h3,5H,4H2,1-2H3,(H,15,19,21)(H,16,17,22)
InChIKeySWGSSFGLAPVBFB-UHFFFAOYSA-N
XLogP1.94
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 146636518) is N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is CC(C)n1ncc2c(=O)[nH]c(SCC(=O)Nc3nnc(Cl)s3)nc21.
What is the InChIKey of N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is SWGSSFGLAPVBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7O2S2/c1-5(2)20-8-6(3-14-20)9(22)17-11(16-8)23-4-7(21)15-12-19-18-10(13)24-12/h3,5H,4H2,1-2H3,(H,15,19,21)(H,16,17,22).
What are the key properties of N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 385.86 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 146636518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).