(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide

C14H18N2O4S — CID 7976615

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O4S/c1-9(13(17)16-14(18)15-2)21-10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyIYNALFNDACWRCU-VIFPVBQESA-N
MW310.38 g/mol
LogP1.78
Rot. Bonds3

About (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide (PubChem CID 7976615) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
PubChem CID7976615
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O4S/c1-9(13(17)16-14(18)15-2)21-10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyIYNALFNDACWRCU-VIFPVBQESA-N
XLogP1.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988675
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51139785
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
N-(2,5-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 51235805
(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17410760
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide (CID 7976615) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide?
The InChIKey is IYNALFNDACWRCU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(13(17)16-14(18)15-2)21-10-4-5-11-12(8-10)20-7-3-6-19-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide has a molecular weight of 310.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7976615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).