2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine

C26H29Cl2N3OS — CID 142013997

IUPAC2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine
SMILESClc1ccc(SN(Cc2ccccc2OCCCN2CCCCC2)c2cccnc2Cl)cc1
InChIInChI=1S/C26H29Cl2N3OS/c27-22-11-13-23(14-12-22)33-31(24-9-6-15-29-26(24)28)20-21-8-2-3-10-25(21)32-19-7-18-30-16-4-1-5-17-30/h2-3,6,8-15H,1,4-5,7,16-20H2
InChIKeyQKDWALYZNYYMME-UHFFFAOYSA-N
MW502.51 g/mol
LogP7.36
Rot. Bonds10

About 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine

2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine (PubChem CID 142013997) has the molecular formula C26H29Cl2N3OS and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine
PubChem CID142013997
Molecular FormulaC26H29Cl2N3OS
Molecular Weight502.51 g/mol
Exact Mass501.14
IUPAC Name2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine
SMILESClc1ccc(SN(Cc2ccccc2OCCCN2CCCCC2)c2cccnc2Cl)cc1
InChIInChI=1S/C26H29Cl2N3OS/c27-22-11-13-23(14-12-22)33-31(24-9-6-15-29-26(24)28)20-21-8-2-3-10-25(21)32-19-7-18-30-16-4-1-5-17-30/h2-3,6,8-15H,1,4-5,7,16-20H2
InChIKeyQKDWALYZNYYMME-UHFFFAOYSA-N
XLogP7.36
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline
CID 142014380
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
N-(2,5-dichlorophenyl)-1-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]methanesulfonamide;hydrochloride
CID 22275065
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
(E)-N-(2,5-dichlorophenyl)-2-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethenesulfonamide
CID 22276133
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[2-(2-octylphenoxy)ethyl]piperidine chloride
CID 21228798
4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
CID 22276214
4-chloro-N-[[2-[3-(4-oxopiperidin-1-yl)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 22275371

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine?
The IUPAC name of 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine (CID 142013997) is 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine.
What is the SMILES notation for 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine?
The canonical SMILES for 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine is Clc1ccc(SN(Cc2ccccc2OCCCN2CCCCC2)c2cccnc2Cl)cc1.
What is the InChIKey of 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine?
The InChIKey is QKDWALYZNYYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3OS/c27-22-11-13-23(14-12-22)33-31(24-9-6-15-29-26(24)28)20-21-8-2-3-10-25(21)32-19-7-18-30-16-4-1-5-17-30/h2-3,6,8-15H,1,4-5,7,16-20H2.
What are the key properties of 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine?
2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine has a molecular weight of 502.51 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 142013997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).