2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide

C16H25N3OS — CID 84586028

IUPAC2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide
SMILESCCCC(NC(=O)N1CCSC(C)(C)C1)c1ccccn1
InChIInChI=1S/C16H25N3OS/c1-4-7-14(13-8-5-6-9-17-13)18-15(20)19-10-11-21-16(2,3)12-19/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,18,20)
InChIKeyGFQNHZLVGSJBKG-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.46
Rot. Bonds4

About 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide

2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide (PubChem CID 84586028) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide
PubChem CID84586028
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide
SMILESCCCC(NC(=O)N1CCSC(C)(C)C1)c1ccccn1
InChIInChI=1S/C16H25N3OS/c1-4-7-14(13-8-5-6-9-17-13)18-15(20)19-10-11-21-16(2,3)12-19/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,18,20)
InChIKeyGFQNHZLVGSJBKG-UHFFFAOYSA-N
XLogP3.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide (CID 84586028) is 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide is CCCC(NC(=O)N1CCSC(C)(C)C1)c1ccccn1.
What is the InChIKey of 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide?
The InChIKey is GFQNHZLVGSJBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-4-7-14(13-8-5-6-9-17-13)18-15(20)19-10-11-21-16(2,3)12-19/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,18,20).
What are the key properties of 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide?
2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1-pyridin-2-ylbutyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 84586028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).