N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide

C13H26N2O2S — CID 75424350

IUPACN-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide
SMILESCC(C)CC(CCO)CNC(=O)N1CCSCC1
InChIInChI=1S/C13H26N2O2S/c1-11(2)9-12(3-6-16)10-14-13(17)15-4-7-18-8-5-15/h11-12,16H,3-10H2,1-2H3,(H,14,17)
InChIKeyRSEQKXGOOXGPSY-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.79
Rot. Bonds6

About N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide

N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide (PubChem CID 75424350) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide
PubChem CID75424350
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide
SMILESCC(C)CC(CCO)CNC(=O)N1CCSCC1
InChIInChI=1S/C13H26N2O2S/c1-11(2)9-12(3-6-16)10-14-13(17)15-4-7-18-8-5-15/h11-12,16H,3-10H2,1-2H3,(H,14,17)
InChIKeyRSEQKXGOOXGPSY-UHFFFAOYSA-N
XLogP1.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide (CID 75424350) is N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide is CC(C)CC(CCO)CNC(=O)N1CCSCC1.
What is the InChIKey of N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide?
The InChIKey is RSEQKXGOOXGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(2)9-12(3-6-16)10-14-13(17)15-4-7-18-8-5-15/h11-12,16H,3-10H2,1-2H3,(H,14,17).
What are the key properties of N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide?
N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide has a molecular weight of 274.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethyl)-4-methylpentyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 75424350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).