2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C23H27N5O3S — CID 55455914

IUPAC2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C23H27N5O3S/c1-18-7-8-20(32(30,31)28-10-3-2-4-11-28)16-21(18)23(29)27-14-12-26(13-15-27)22-19(17-24)6-5-9-25-22/h5-9,16H,2-4,10-15H2,1H3
InChIKeyRVBUVGAOKXJXBR-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55455914) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55455914
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C23H27N5O3S/c1-18-7-8-20(32(30,31)28-10-3-2-4-11-28)16-21(18)23(29)27-14-12-26(13-15-27)22-19(17-24)6-5-9-25-22/h5-9,16H,2-4,10-15H2,1H3
InChIKeyRVBUVGAOKXJXBR-UHFFFAOYSA-N
XLogP2.40
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
4-chloro-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55469910
2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455428
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
2-[4-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456553
2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455339
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455840
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 55456659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 55455914) is 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is RVBUVGAOKXJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-18-7-8-20(32(30,31)28-10-3-2-4-11-28)16-21(18)23(29)27-14-12-26(13-15-27)22-19(17-24)6-5-9-25-22/h5-9,16H,2-4,10-15H2,1H3.
What are the key properties of 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 453.57 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55455914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).