5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C21H21N5O2S — CID 46329835

IUPAC5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)s1
InChIInChI=1S/C21H21N5O2S/c1-15-23-24-20(29-15)19(27)22-17-7-5-6-16(14-17)21(28)26-12-10-25(11-13-26)18-8-3-2-4-9-18/h2-9,14H,10-13H2,1H3,(H,22,27)
InChIKeyVSKLAQAFIPNTQE-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.06
Rot. Bonds4

About 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329835) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46329835
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)s1
InChIInChI=1S/C21H21N5O2S/c1-15-23-24-20(29-15)19(27)22-17-7-5-6-16(14-17)21(28)26-12-10-25(11-13-26)18-8-3-2-4-9-18/h2-9,14H,10-13H2,1H3,(H,22,27)
InChIKeyVSKLAQAFIPNTQE-UHFFFAOYSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329840
2-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 55647883
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
5-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327470
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329893
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329827
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553933

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46329835) is 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)s1.
What is the InChIKey of 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VSKLAQAFIPNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-15-23-24-20(29-15)19(27)22-17-7-5-6-16(14-17)21(28)26-12-10-25(11-13-26)18-8-3-2-4-9-18/h2-9,14H,10-13H2,1H3,(H,22,27).
What are the key properties of 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).