S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C20H23ClN4O2S — CID 56579710

IUPACS-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-24(2)20(27)28-17-6-4-16(5-7-17)23-19(26)14-9-11-25(12-10-14)18-8-3-15(21)13-22-18/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyYQTSXGWURDFPCB-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.36
Rot. Bonds4

About S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579710) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579710
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameS-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-24(2)20(27)28-17-6-4-16(5-7-17)23-19(26)14-9-11-25(12-10-14)18-8-3-15(21)13-22-18/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyYQTSXGWURDFPCB-UHFFFAOYSA-N
XLogP4.36
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-pyridinyl)-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71935267
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 38983045
N-(2-chlorophenyl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 38952409
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55783863
1-(5-chloro-2-pyridinyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55687112
methyl 3-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]thiophene-2-carboxylate
CID 38967933
1-(5-chloro-2-pyridinyl)-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]piperidine-4-carboxamide
CID 55866284
1-(5-chloro-2-pyridinyl)-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide
CID 55958876
N-(4-acetyl-1,3-thiazol-2-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 38969415
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55687537
1-(5-chloro-2-pyridinyl)-N-(2-methylbutan-2-yl)piperidine-4-carboxamide
CID 39394641

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56579710) is S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)cc1.
What is the InChIKey of S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is YQTSXGWURDFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-24(2)20(27)28-17-6-4-16(5-7-17)23-19(26)14-9-11-25(12-10-14)18-8-3-15(21)13-22-18/h3-8,13-14H,9-12H2,1-2H3,(H,23,26).
What are the key properties of S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 418.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).