N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide

C19H19ClN6OS — CID 55861104

IUPACN-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1CCCN(Cn2nnc3ccccc3c2=S)C1
InChIInChI=1S/C19H19ClN6OS/c20-14-7-8-17(21-10-14)22-18(27)13-4-3-9-25(11-13)12-26-19(28)15-5-1-2-6-16(15)23-24-26/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,21,22,27)
InChIKeyQIVZHSVLRMLPNA-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.52
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide

N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide (PubChem CID 55861104) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide
PubChem CID55861104
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC NameN-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1CCCN(Cn2nnc3ccccc3c2=S)C1
InChIInChI=1S/C19H19ClN6OS/c20-14-7-8-17(21-10-14)22-18(27)13-4-3-9-25(11-13)12-26-19(28)15-5-1-2-6-16(15)23-24-26/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,21,22,27)
InChIKeyQIVZHSVLRMLPNA-UHFFFAOYSA-N
XLogP3.52
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxamide
CID 55860839
1-benzyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 60565468
(3S)-N-(5-chloro-2-pyridinyl)-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 95339286
(3R)-N-(5-chloro-2-pyridinyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95282049
N-(5-chloro-2-pyridinyl)-1-[3-(2-fluoroanilino)-3-oxopropyl]piperidine-3-carboxamide
CID 56525461
1-[(1-butyltetrazol-5-yl)methyl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 55995286
N-(5-chloro-2-pyridinyl)-1-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 47049305
N-(5-chloro-2-pyridinyl)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 55816155
1-(1H-benzimidazol-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133409751
1-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 56525502
1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 55995028
N-(5-chloro-2-pyridinyl)-1-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxamide
CID 55994508

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide (CID 55861104) is N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cn1)C1CCCN(Cn2nnc3ccccc3c2=S)C1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide?
The InChIKey is QIVZHSVLRMLPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c20-14-7-8-17(21-10-14)22-18(27)13-4-3-9-25(11-13)12-26-19(28)15-5-1-2-6-16(15)23-24-26/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,21,22,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide?
N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-[(4-sulfanylidene-1,2,3-benzotriazin-3-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 55861104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).