[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

C21H23N3OS2 — CID 9092541

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1cccc(CN2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c1
InChIInChI=1S/C21H23N3OS2/c1-15-4-3-5-17(12-15)13-23-7-9-24(10-8-23)21(25)19-16(2)22-20(27-19)18-6-11-26-14-18/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyBUTNLHYACLZXFG-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.45
Rot. Bonds4

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (PubChem CID 9092541) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
PubChem CID9092541
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1cccc(CN2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c1
InChIInChI=1S/C21H23N3OS2/c1-15-4-3-5-17(12-15)13-23-7-9-24(10-8-23)21(25)19-16(2)22-20(27-19)18-6-11-26-14-18/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyBUTNLHYACLZXFG-UHFFFAOYSA-N
XLogP4.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 39979423
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 86905531
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 92515986
7-[[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656377
N,N-diethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 46547101
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021678
N-ethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55912564
(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51237618
N-(2-chlorophenyl)-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 27860869

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (CID 9092541) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is Cc1cccc(CN2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is BUTNLHYACLZXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-15-4-3-5-17(12-15)13-23-7-9-24(10-8-23)21(25)19-16(2)22-20(27-19)18-6-11-26-14-18/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 397.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 9092541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).