N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide

C20H22N4OS2 — CID 30868844

IUPACN-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)c1
InChIInChI=1S/C20H22N4OS2/c1-15-4-2-5-16(12-15)21-20(25)24-9-7-23(8-10-24)13-19-22-17(14-27-19)18-6-3-11-26-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,21,25)
InChIKeyKQWXWQDLMJIRIG-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.53
Rot. Bonds4

About N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide

N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 30868844) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
PubChem CID30868844
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)c1
InChIInChI=1S/C20H22N4OS2/c1-15-4-2-5-16(12-15)21-20(25)24-9-7-23(8-10-24)13-19-22-17(14-27-19)18-6-3-11-26-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,21,25)
InChIKeyKQWXWQDLMJIRIG-UHFFFAOYSA-N
XLogP4.53
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide (CID 30868844) is N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is KQWXWQDLMJIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-15-4-2-5-16(12-15)21-20(25)24-9-7-23(8-10-24)13-19-22-17(14-27-19)18-6-3-11-26-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,21,25).
What are the key properties of N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide?
N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 30868844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).