N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

C17H15ClN4O2S2 — CID 20961877

IUPACN-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccccc1Cl
InChIInChI=1S/C17H15ClN4O2S2/c18-12-3-1-2-4-13(12)20-14(23)9-25-8-11-7-15(24)22-17(19-11)26-16(21-22)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,20,23)
InChIKeyDMZRCGMOVQKZQQ-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.55
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (PubChem CID 20961877) has the molecular formula C17H15ClN4O2S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
PubChem CID20961877
Molecular FormulaC17H15ClN4O2S2
Molecular Weight406.92 g/mol
Exact Mass406.03
IUPAC NameN-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccccc1Cl
InChIInChI=1S/C17H15ClN4O2S2/c18-12-3-1-2-4-13(12)20-14(23)9-25-8-11-7-15(24)22-17(19-11)26-16(21-22)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,20,23)
InChIKeyDMZRCGMOVQKZQQ-UHFFFAOYSA-N
XLogP3.55
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (CID 20961877) is N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is O=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The InChIKey is DMZRCGMOVQKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S2/c18-12-3-1-2-4-13(12)20-14(23)9-25-8-11-7-15(24)22-17(19-11)26-16(21-22)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,20,23).
What are the key properties of N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide has a molecular weight of 406.92 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 20961877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).