2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide

C16H21N3OS — CID 43299581

IUPAC2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
SMILESNc1cnccc1SCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C16H21N3OS/c17-14-10-18-9-8-15(14)21-11-16(20)19(13-6-7-13)12-4-2-1-3-5-12/h4,8-10,13H,1-3,5-7,11,17H2
InChIKeyDOXKCPSOVLTFBJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.20
Rot. Bonds5

About 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide

2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide (PubChem CID 43299581) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
PubChem CID43299581
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
SMILESNc1cnccc1SCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C16H21N3OS/c17-14-10-18-9-8-15(14)21-11-16(20)19(13-6-7-13)12-4-2-1-3-5-12/h4,8-10,13H,1-3,5-7,11,17H2
InChIKeyDOXKCPSOVLTFBJ-UHFFFAOYSA-N
XLogP3.20
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide (CID 43299581) is 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The canonical SMILES for 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide is Nc1cnccc1SCC(=O)N(C1=CCCCC1)C1CC1.
What is the InChIKey of 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The InChIKey is DOXKCPSOVLTFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-14-10-18-9-8-15(14)21-11-16(20)19(13-6-7-13)12-4-2-1-3-5-12/h4,8-10,13H,1-3,5-7,11,17H2.
What are the key properties of 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide has a molecular weight of 303.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide is sourced from PubChem (CID 43299581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).