3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid

C17H19N3O3S — CID 146143211

IUPAC3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CCN(Cc2cscn2)CC1
InChIInChI=1S/C17H19N3O3S/c1-12-8-13(17(22)23)2-3-15(12)16(21)20-6-4-19(5-7-20)9-14-10-24-11-18-14/h2-3,8,10-11H,4-7,9H2,1H3,(H,22,23)
InChIKeyYQLCKVFYMOIELG-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.11
Rot. Bonds4

About 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid

3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 146143211) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
PubChem CID146143211
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CCN(Cc2cscn2)CC1
InChIInChI=1S/C17H19N3O3S/c1-12-8-13(17(22)23)2-3-15(12)16(21)20-6-4-19(5-7-20)9-14-10-24-11-18-14/h2-3,8,10-11H,4-7,9H2,1H3,(H,22,23)
InChIKeyYQLCKVFYMOIELG-UHFFFAOYSA-N
XLogP2.11
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylphenyl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 47025132
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
CID 146143215
(4-amino-2-methylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 138034187
(6-methoxy-3-pyridinyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56824064
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24517179
N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 86884047
3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid
CID 154845518
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 56819262
4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid
CID 11858638
methyl 3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]propanoate
CID 78982405
N-(2,3-dimethylphenyl)-2-[4-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 27860198

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid (CID 146143211) is 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid is Cc1cc(C(=O)O)ccc1C(=O)N1CCN(Cc2cscn2)CC1.
What is the InChIKey of 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is YQLCKVFYMOIELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-8-13(17(22)23)2-3-15(12)16(21)20-6-4-19(5-7-20)9-14-10-24-11-18-14/h2-3,8,10-11H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 146143211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).