3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide

C13H18ClN3OS — CID 79635166

IUPAC3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1(C(N)=O)CCCC(Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C13H18ClN3OS/c1-16-13(12(15)18)6-2-3-10(7-13)19-11-5-4-9(14)8-17-11/h4-5,8,10,16H,2-3,6-7H2,1H3,(H2,15,18)
InChIKeyVQSHWWGQVKVUQC-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.21
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide

3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide (PubChem CID 79635166) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
PubChem CID79635166
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1(C(N)=O)CCCC(Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C13H18ClN3OS/c1-16-13(12(15)18)6-2-3-10(7-13)19-11-5-4-9(14)8-17-11/h4-5,8,10,16H,2-3,6-7H2,1H3,(H2,15,18)
InChIKeyVQSHWWGQVKVUQC-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide (CID 79635166) is 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide is CNC1(C(N)=O)CCCC(Sc2ccc(Cl)cn2)C1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is VQSHWWGQVKVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-16-13(12(15)18)6-2-3-10(7-13)19-11-5-4-9(14)8-17-11/h4-5,8,10,16H,2-3,6-7H2,1H3,(H2,15,18).
What are the key properties of 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide?
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 299.83 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 79635166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).