butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide

C23H42N2O2S — CID 143452581

IUPACbutane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide
SMILESC/C=C\S/C=C/CN(C(=O)CCCCCC)C1CCCCNC1=O.CCCC
InChIInChI=1S/C19H32N2O2S.C4H10/c1-3-5-6-7-12-18(22)21(14-10-16-24-15-4-2)17-11-8-9-13-20-19(17)23;1-3-4-2/h4,10,15-17H,3,5-9,11-14H2,1-2H3,(H,20,23);3-4H2,1-2H3/b15-4-,16-10+;
InChIKeyJVFGNQFLDHFMNV-KFQRKUNGSA-N
MW410.67 g/mol
LogP6.04
Rot. Bonds11

About butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide

butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide (PubChem CID 143452581) has the molecular formula C23H42N2O2S and a molecular weight of 410.67 g/mol. Its IUPAC name is butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide.

Molecular Properties

Compound Namebutane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide
PubChem CID143452581
Molecular FormulaC23H42N2O2S
Molecular Weight410.67 g/mol
Exact Mass410.30
IUPAC Namebutane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide
SMILESC/C=C\S/C=C/CN(C(=O)CCCCCC)C1CCCCNC1=O.CCCC
InChIInChI=1S/C19H32N2O2S.C4H10/c1-3-5-6-7-12-18(22)21(14-10-16-24-15-4-2)17-11-8-9-13-20-19(17)23;1-3-4-2/h4,10,15-17H,3,5-9,11-14H2,1-2H3,(H,20,23);3-4H2,1-2H3/b15-4-,16-10+;
InChIKeyJVFGNQFLDHFMNV-KFQRKUNGSA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide with MolForge

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Related Compounds

N-(2-oxoazepan-3-yl)-N-(thiophen-3-ylmethyl)octanamide
CID 42707005
N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
CID 42699388
3-nonanoylazepan-2-one
CID 21226503
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
3-decanoylpiperidin-2-one
CID 23204992
N-piperidin-3-yl-N-propyldecanamide
CID 65450246
3-butanoylazepan-2-one
CID 18359756
N-(2-chloroethyl)-N-cyclohexyloctanamide
CID 63391554
benzyl N-[(3S)-2-oxopiperidin-3-yl]-N-propylcarbamate
CID 69260154
N-(2-oxopyrrolidin-3-yl)-N-propylacetamide
CID 91422765
N-(2-chloroethyl)-N-cyclopropylnonanamide
CID 65426813
(8-methyl-1,3-diazacyclododec-2-en-2-yl) heptadecanoate
CID 167285119

Frequently Asked Questions

What is the IUPAC name of butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide?
The IUPAC name of butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide (CID 143452581) is butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide.
What is the SMILES notation for butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide?
The canonical SMILES for butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide is C/C=C\S/C=C/CN(C(=O)CCCCCC)C1CCCCNC1=O.CCCC.
What is the InChIKey of butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide?
The InChIKey is JVFGNQFLDHFMNV-KFQRKUNGSA-N. The full InChI is InChI=1S/C19H32N2O2S.C4H10/c1-3-5-6-7-12-18(22)21(14-10-16-24-15-4-2)17-11-8-9-13-20-19(17)23;1-3-4-2/h4,10,15-17H,3,5-9,11-14H2,1-2H3,(H,20,23);3-4H2,1-2H3/b15-4-,16-10+;.
What are the key properties of butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide?
butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide has a molecular weight of 410.67 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide is sourced from PubChem (CID 143452581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).