N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide

C24H23ClN6O2S — CID 50803181

IUPACN-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C24H23ClN6O2S/c1-16-7-8-18(25)13-20(16)27-23(33)30-11-9-29(10-12-30)15-19-14-21(32)31-24(26-19)34-22(28-31)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,27,33)
InChIKeyQSPAJABFZQQQMD-UHFFFAOYSA-N
MW495.01 g/mol
LogP4.13
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide

N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide (PubChem CID 50803181) has the molecular formula C24H23ClN6O2S and a molecular weight of 495.01 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
PubChem CID50803181
Molecular FormulaC24H23ClN6O2S
Molecular Weight495.01 g/mol
Exact Mass494.13
IUPAC NameN-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1
InChIInChI=1S/C24H23ClN6O2S/c1-16-7-8-18(25)13-20(16)27-23(33)30-11-9-29(10-12-30)15-19-14-21(32)31-24(26-19)34-22(28-31)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,27,33)
InChIKeyQSPAJABFZQQQMD-UHFFFAOYSA-N
XLogP4.13
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide
CID 50803640
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803759
4-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-N-phenylpiperazine-1-carboxamide
CID 50802810
1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320970
2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94081540
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
4-[(5-oxo-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-phenylpiperazine-1-carboxamide
CID 50803415
7-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802811
2-(4-chlorophenyl)-7-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322207
N-(5-chloro-2-methylphenyl)-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 46297458
2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51695359
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide (CID 50803181) is N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide?
The InChIKey is QSPAJABFZQQQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2S/c1-16-7-8-18(25)13-20(16)27-23(33)30-11-9-29(10-12-30)15-19-14-21(32)31-24(26-19)34-22(28-31)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,27,33).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide?
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide has a molecular weight of 495.01 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 50803181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).