N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C17H19NO3S — CID 95573285

IUPACN-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESC[C@H](Cc1cccs1)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3S/c1-12(10-14-4-2-9-22-14)18-17(19)13-5-6-15-16(11-13)21-8-3-7-20-15/h2,4-6,9,11-12H,3,7-8,10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyNSQGJGQUQOVABQ-GFCCVEGCSA-N
MW317.41 g/mol
LogP3.27
Rot. Bonds4

About N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 95573285) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID95573285
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESC[C@H](Cc1cccs1)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3S/c1-12(10-14-4-2-9-22-14)18-17(19)13-5-6-15-16(11-13)21-8-3-7-20-15/h2,4-6,9,11-12H,3,7-8,10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyNSQGJGQUQOVABQ-GFCCVEGCSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

3,4-dihydroxy-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 103956007
3,4-dichloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 18711929
3-bromo-4-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79467456
4-fluoro-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 63212844
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
3-chloro-N-[(2R)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2330910
3-iodo-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 60722842
4-(aminomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 43705091
2-bromo-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 103752713
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 95573285) is N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is C[C@H](Cc1cccs1)NC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is NSQGJGQUQOVABQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12(10-14-4-2-9-22-14)18-17(19)13-5-6-15-16(11-13)21-8-3-7-20-15/h2,4-6,9,11-12H,3,7-8,10H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-thiophen-2-ylpropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 95573285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).