2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid

C20H19N5O3S — CID 69297209

IUPAC2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H19N5O3S/c26-18(27)15-8-4-5-9-16(15)21-19(28)24-10-12-25(13-11-24)20-22-17(23-29-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,28)(H,26,27)
InChIKeyMNIYSOYXXMZCGM-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.26
Rot. Bonds4

About 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid

2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 69297209) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
PubChem CID69297209
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H19N5O3S/c26-18(27)15-8-4-5-9-16(15)21-19(28)24-10-12-25(13-11-24)20-22-17(23-29-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,28)(H,26,27)
InChIKeyMNIYSOYXXMZCGM-UHFFFAOYSA-N
XLogP3.26
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-quinolin-2-ylpiperazine-1-carboxamide
CID 68777281
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68778002
N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 71508673
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 6733956
3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 68779057
2-methoxy-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133317995
2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
CID 142080060
4-[3-(furan-2-yl)-1,2,4-thiadiazol-5-yl]-N-phenylpiperazine-1-carboxamide
CID 15979377
2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid
CID 69295483
N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68780290

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid (CID 69297209) is 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is MNIYSOYXXMZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-18(27)15-8-4-5-9-16(15)21-19(28)24-10-12-25(13-11-24)20-22-17(23-29-20)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,28)(H,26,27).
What are the key properties of 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid?
2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 409.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 69297209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).