(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide

C20H24N6OS — CID 129353487

IUPAC(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)N2CCN(C)[C@H](c3nccn3C)C2)cs1
InChIInChI=1S/C20H24N6OS/c1-14-22-17(13-28-14)15-6-4-5-7-16(15)23-20(27)26-11-10-24(2)18(12-26)19-21-8-9-25(19)3/h4-9,13,18H,10-12H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyXTQOACYEPZRVTH-SFHVURJKSA-N
MW396.52 g/mol
LogP3.37
Rot. Bonds3

About (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide

(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide (PubChem CID 129353487) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
PubChem CID129353487
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)N2CCN(C)[C@H](c3nccn3C)C2)cs1
InChIInChI=1S/C20H24N6OS/c1-14-22-17(13-28-14)15-6-4-5-7-16(15)23-20(27)26-11-10-24(2)18(12-26)19-21-8-9-25(19)3/h4-9,13,18H,10-12H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyXTQOACYEPZRVTH-SFHVURJKSA-N
XLogP3.37
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 129472974
(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-(2-methyl-4-pyridinyl)piperazine-1-carboxamide
CID 129477791
(3R)-N-benzyl-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carboxamide
CID 129478300
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]pyridine-2-carboxamide
CID 90626104
4-methyl-3-(1-methylimidazol-2-yl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 128997791
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 90626039
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclohexanecarboxamide
CID 90626222
(3S)-4-ethyl-3-(1-methylimidazol-2-yl)-N-(4-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 129339331
[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 128992746
1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 90626205
1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129478608
(4-ethyl-1,3-thiazol-5-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129006466

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide (CID 129353487) is (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide is Cc1nc(-c2ccccc2NC(=O)N2CCN(C)[C@H](c3nccn3C)C2)cs1.
What is the InChIKey of (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is XTQOACYEPZRVTH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14-22-17(13-28-14)15-6-4-5-7-16(15)23-20(27)26-11-10-24(2)18(12-26)19-21-8-9-25(19)3/h4-9,13,18H,10-12H2,1-3H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide?
(3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-(1-methylimidazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 129353487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).