4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide

C17H20N4O2S — CID 138994396

IUPAC4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)NCc3nccs3)CC2)cc1
InChIInChI=1S/C17H20N4O2S/c1-13-2-4-14(5-3-13)16(22)20-7-9-21(10-8-20)17(23)19-12-15-18-6-11-24-15/h2-6,11H,7-10,12H2,1H3,(H,19,23)
InChIKeyBPHKRWVORAEFRF-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.12
Rot. Bonds3

About 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide

4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 138994396) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
PubChem CID138994396
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)NCc3nccs3)CC2)cc1
InChIInChI=1S/C17H20N4O2S/c1-13-2-4-14(5-3-13)16(22)20-7-9-21(10-8-20)17(23)19-12-15-18-6-11-24-15/h2-6,11H,7-10,12H2,1H3,(H,19,23)
InChIKeyBPHKRWVORAEFRF-UHFFFAOYSA-N
XLogP2.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylpropanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 146075678
4-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
CID 138994397
2-(4-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 110738852
4-ethyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126930
4-(4-chlorobenzoyl)-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carboxamide
CID 166279953
4-propyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126929
N-[[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 18138954
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
CID 54962478
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide (CID 138994396) is 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)NCc3nccs3)CC2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is BPHKRWVORAEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-13-2-4-14(5-3-13)16(22)20-7-9-21(10-8-20)17(23)19-12-15-18-6-11-24-15/h2-6,11H,7-10,12H2,1H3,(H,19,23).
What are the key properties of 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide?
4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 138994396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).