N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide

C28H36ClN3O2S — CID 4637317

IUPACN-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCC1SCC(C(=O)NC2CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H36ClN3O2S/c1-2-3-5-14-26-32(28(34)23-12-8-9-13-24(23)29)25(20-35-26)27(33)30-22-15-17-31(18-16-22)19-21-10-6-4-7-11-21/h4,6-13,22,25-26H,2-3,5,14-20H2,1H3,(H,30,33)
InChIKeyKGLVCWPWWHGNIQ-UHFFFAOYSA-N
MW514.14 g/mol
LogP5.58
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide (PubChem CID 4637317) has the molecular formula C28H36ClN3O2S and a molecular weight of 514.14 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
PubChem CID4637317
Molecular FormulaC28H36ClN3O2S
Molecular Weight514.14 g/mol
Exact Mass513.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCC1SCC(C(=O)NC2CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H36ClN3O2S/c1-2-3-5-14-26-32(28(34)23-12-8-9-13-24(23)29)25(20-35-26)27(33)30-22-15-17-31(18-16-22)19-21-10-6-4-7-11-21/h4,6-13,22,25-26H,2-3,5,14-20H2,1H3,(H,30,33)
InChIKeyKGLVCWPWWHGNIQ-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.14
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-ethyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749276
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749237
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
N-(1-benzylpiperidin-4-yl)-3-(cyclopropanecarbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745001
N-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748547
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide
CID 3439892
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3907010
methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729383
N-(1-benzylpiperidin-4-yl)-1-[(5-methylfuran-2-yl)methyl]aziridine-2-carboxamide
CID 3445666

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide (CID 4637317) is N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide is CCCCCC1SCC(C(=O)NC2CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Cl.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is KGLVCWPWWHGNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2S/c1-2-3-5-14-26-32(28(34)23-12-8-9-13-24(23)29)25(20-35-26)27(33)30-22-15-17-31(18-16-22)19-21-10-6-4-7-11-21/h4,6-13,22,25-26H,2-3,5,14-20H2,1H3,(H,30,33).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 514.14 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 4637317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).