N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide

C24H32Cl2N4O3S3 — CID 18539024

IUPACN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3nccs3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H32Cl2N4O3S3/c1-36(32,33)29-14-5-18(6-15-29)23(31)30(19-3-4-21(25)22(26)17-19)11-2-10-28-12-7-20(8-13-28)35-24-27-9-16-34-24/h3-4,9,16-18,20H,2,5-8,10-15H2,1H3
InChIKeyPKPXCNFLRMZOOX-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.10
Rot. Bonds9

About N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 18539024) has the molecular formula C24H32Cl2N4O3S3 and a molecular weight of 591.65 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID18539024
Molecular FormulaC24H32Cl2N4O3S3
Molecular Weight591.65 g/mol
Exact Mass590.10
IUPAC NameN-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3nccs3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H32Cl2N4O3S3/c1-36(32,33)29-14-5-18(6-15-29)23(31)30(19-3-4-21(25)22(26)17-19)11-2-10-28-12-7-20(8-13-28)35-24-27-9-16-34-24/h3-4,9,16-18,20H,2,5-8,10-15H2,1H3
InChIKeyPKPXCNFLRMZOOX-UHFFFAOYSA-N
XLogP5.10
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 18539024) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3nccs3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is PKPXCNFLRMZOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N4O3S3/c1-36(32,33)29-14-5-18(6-15-29)23(31)30(19-3-4-21(25)22(26)17-19)11-2-10-28-12-7-20(8-13-28)35-24-27-9-16-34-24/h3-4,9,16-18,20H,2,5-8,10-15H2,1H3.
What are the key properties of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 591.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 18539024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).