N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide

C20H25ClN4O2S2 — CID 17384563

IUPACN-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc(NC(=O)C(=S)N2CCCCC2)c(Cl)c1)C(=S)N1CCCCC1
InChIInChI=1S/C20H25ClN4O2S2/c21-15-13-14(22-17(26)19(28)24-9-3-1-4-10-24)7-8-16(15)23-18(27)20(29)25-11-5-2-6-12-25/h7-8,13H,1-6,9-12H2,(H,22,26)(H,23,27)
InChIKeyKNCDNMWYPMZZIR-UHFFFAOYSA-N
MW453.03 g/mol
LogP3.84
Rot. Bonds2

About N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide

N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide (PubChem CID 17384563) has the molecular formula C20H25ClN4O2S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide
PubChem CID17384563
Molecular FormulaC20H25ClN4O2S2
Molecular Weight453.03 g/mol
Exact Mass452.11
IUPAC NameN-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc(NC(=O)C(=S)N2CCCCC2)c(Cl)c1)C(=S)N1CCCCC1
InChIInChI=1S/C20H25ClN4O2S2/c21-15-13-14(22-17(26)19(28)24-9-3-1-4-10-24)7-8-16(15)23-18(27)20(29)25-11-5-2-6-12-25/h7-8,13H,1-6,9-12H2,(H,22,26)(H,23,27)
InChIKeyKNCDNMWYPMZZIR-UHFFFAOYSA-N
XLogP3.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
N-(2,4-dichlorophenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 2194372
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
2-morpholin-4-yl-2-sulfanylidene-N-(2,4,5-trichlorophenyl)acetamide
CID 91902466
N-(4-ethoxyphenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 2976563
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide
CID 2725349
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide
CID 7375562
N-(4-chloro-3-hydroxyphenyl)piperidine-1-carboxamide
CID 79155981
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]cyclohexanecarboxamide
CID 39186036
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide?
The IUPAC name of N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide (CID 17384563) is N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide.
What is the SMILES notation for N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide?
The canonical SMILES for N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide is O=C(Nc1ccc(NC(=O)C(=S)N2CCCCC2)c(Cl)c1)C(=S)N1CCCCC1.
What is the InChIKey of N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide?
The InChIKey is KNCDNMWYPMZZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S2/c21-15-13-14(22-17(26)19(28)24-9-3-1-4-10-24)7-8-16(15)23-18(27)20(29)25-11-5-2-6-12-25/h7-8,13H,1-6,9-12H2,(H,22,26)(H,23,27).
What are the key properties of N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide?
N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide has a molecular weight of 453.03 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide is sourced from PubChem (CID 17384563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).