[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone

C23H21ClN6OS — CID 112814249

IUPAC[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-n2cncn2)nc1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C23H21ClN6OS/c24-20-4-2-1-3-19(20)21-7-6-18(32-21)14-28-9-11-29(12-10-28)23(31)17-5-8-22(26-13-17)30-16-25-15-27-30/h1-8,13,15-16H,9-12,14H2
InChIKeyMLMHLIPOWTWQQU-UHFFFAOYSA-N
MW464.98 g/mol
LogP4.00
Rot. Bonds5

About [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone

[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone (PubChem CID 112814249) has the molecular formula C23H21ClN6OS and a molecular weight of 464.98 g/mol. Its IUPAC name is [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
PubChem CID112814249
Molecular FormulaC23H21ClN6OS
Molecular Weight464.98 g/mol
Exact Mass464.12
IUPAC Name[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(-n2cncn2)nc1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C23H21ClN6OS/c24-20-4-2-1-3-19(20)21-7-6-18(32-21)14-28-9-11-29(12-10-28)23(31)17-5-8-22(26-13-17)30-16-25-15-27-30/h1-8,13,15-16H,9-12,14H2
InChIKeyMLMHLIPOWTWQQU-UHFFFAOYSA-N
XLogP4.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
1-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63031624
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360326
methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate
CID 112818778
1-[2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-(furan-2-ylmethyl)urea
CID 52710551
N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide
CID 39567477
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 39998635
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 38358623
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832822
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9394350
2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520631

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
The IUPAC name of [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone (CID 112814249) is [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone is O=C(c1ccc(-n2cncn2)nc1)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1.
What is the InChIKey of [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
The InChIKey is MLMHLIPOWTWQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS/c24-20-4-2-1-3-19(20)21-7-6-18(32-21)14-28-9-11-29(12-10-28)23(31)17-5-8-22(26-13-17)30-16-25-15-27-30/h1-8,13,15-16H,9-12,14H2.
What are the key properties of [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone?
[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone has a molecular weight of 464.98 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 112814249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).