[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone

C24H33ClN6OS — CID 143495903

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone
SMILESCSNc1cc(Cl)ccc1CN1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C24H33ClN6OS/c1-33-28-22-15-21(25)3-2-20(22)17-30-10-12-31(13-11-30)24(32)19-5-8-29(9-6-19)16-18-4-7-27-23(26)14-18/h2-4,7,14-15,19,28H,5-6,8-13,16-17H2,1H3,(H2,26,27)
InChIKeyHLXZBFACIZVKPV-UHFFFAOYSA-N
MW489.09 g/mol
LogP3.56
Rot. Bonds7

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 143495903) has the molecular formula C24H33ClN6OS and a molecular weight of 489.09 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID143495903
Molecular FormulaC24H33ClN6OS
Molecular Weight489.09 g/mol
Exact Mass488.21
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone
SMILESCSNc1cc(Cl)ccc1CN1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C24H33ClN6OS/c1-33-28-22-15-21(25)3-2-20(22)17-30-10-12-31(13-11-30)24(32)19-5-8-29(9-6-19)16-18-4-7-27-23(26)14-18/h2-4,7,14-15,19,28H,5-6,8-13,16-17H2,1H3,(H2,26,27)
InChIKeyHLXZBFACIZVKPV-UHFFFAOYSA-N
XLogP3.56
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.09
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone 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

N-[2-[[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-5-chlorophenyl]methanesulfonamide
CID 20754623
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 160556747
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide
CID 143382743
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]-4-(cyclohexylamino)piperidine-4-carboxamide;ethane
CID 143382692
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone
CID 143495423
[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate
CID 159367523
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 58335010
(2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 143382531
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyrazin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 10296831

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone (CID 143495903) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone is CSNc1cc(Cl)ccc1CN1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is HLXZBFACIZVKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6OS/c1-33-28-22-15-21(25)3-2-20(22)17-30-10-12-31(13-11-30)24(32)19-5-8-29(9-6-19)16-18-4-7-27-23(26)14-18/h2-4,7,14-15,19,28H,5-6,8-13,16-17H2,1H3,(H2,26,27).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 489.09 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143495903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).