N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

C13H25N5O2S — CID 71917015

IUPACN-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCCC(CC)(CCO)CNC(=O)CCSc1nnnn1C
InChIInChI=1S/C13H25N5O2S/c1-4-13(5-2,7-8-19)10-14-11(20)6-9-21-12-15-16-17-18(12)3/h19H,4-10H2,1-3H3,(H,14,20)
InChIKeyDLQVATMVGUUYNO-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.00
Rot. Bonds10

About N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 71917015) has the molecular formula C13H25N5O2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID71917015
Molecular FormulaC13H25N5O2S
Molecular Weight315.44 g/mol
Exact Mass315.17
IUPAC NameN-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCCC(CC)(CCO)CNC(=O)CCSc1nnnn1C
InChIInChI=1S/C13H25N5O2S/c1-4-13(5-2,7-8-19)10-14-11(20)6-9-21-12-15-16-17-18(12)3/h19H,4-10H2,1-3H3,(H,14,20)
InChIKeyDLQVATMVGUUYNO-UHFFFAOYSA-N
XLogP1.00
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-ethyl-4-hydroxybutyl)acetamide
CID 80308429
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103772949
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[2-ethyl-2-(hydroxymethyl)butyl]acetamide
CID 103843319
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103941140
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751551

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 71917015) is N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is CCC(CC)(CCO)CNC(=O)CCSc1nnnn1C.
What is the InChIKey of N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is DLQVATMVGUUYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S/c1-4-13(5-2,7-8-19)10-14-11(20)6-9-21-12-15-16-17-18(12)3/h19H,4-10H2,1-3H3,(H,14,20).
What are the key properties of N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 315.44 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-4-hydroxybutyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 71917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).