4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide

C16H21N5OS — CID 13178286

IUPAC4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide
SMILESCc1cnc(Sc2ccccc2NC(=O)N2CCN(C)CC2)[nH]1
InChIInChI=1S/C16H21N5OS/c1-12-11-17-15(18-12)23-14-6-4-3-5-13(14)19-16(22)21-9-7-20(2)8-10-21/h3-6,11H,7-10H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyFHVMIBJDYWMBIM-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.65
Rot. Bonds3

About 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide

4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide (PubChem CID 13178286) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide
PubChem CID13178286
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide
SMILESCc1cnc(Sc2ccccc2NC(=O)N2CCN(C)CC2)[nH]1
InChIInChI=1S/C16H21N5OS/c1-12-11-17-15(18-12)23-14-6-4-3-5-13(14)19-16(22)21-9-7-20(2)8-10-21/h3-6,11H,7-10H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyFHVMIBJDYWMBIM-UHFFFAOYSA-N
XLogP2.65
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide (CID 13178286) is 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide is Cc1cnc(Sc2ccccc2NC(=O)N2CCN(C)CC2)[nH]1.
What is the InChIKey of 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide?
The InChIKey is FHVMIBJDYWMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12-11-17-15(18-12)23-14-6-4-3-5-13(14)19-16(22)21-9-7-20(2)8-10-21/h3-6,11H,7-10H2,1-2H3,(H,17,18)(H,19,22).
What are the key properties of 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide?
4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide has a molecular weight of 331.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 13178286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).