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

C18H24N2O4S — CID 8988675

IUPAC(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C18H24N2O4S/c1-12(17(21)20-18(22)19-13-5-2-3-6-13)25-14-7-8-15-16(11-14)24-10-4-9-23-15/h7-8,11-13H,2-6,9-10H2,1H3,(H2,19,20,21,22)/t12-/m0/s1
InChIKeyFZSQZWWAIRBELF-LBPRGKRZSA-N
MW364.47 g/mol
LogP3.10
Rot. Bonds4

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

(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (PubChem CID 8988675) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
PubChem CID8988675
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C18H24N2O4S/c1-12(17(21)20-18(22)19-13-5-2-3-6-13)25-14-7-8-15-16(11-14)24-10-4-9-23-15/h7-8,11-13H,2-6,9-10H2,1H3,(H2,19,20,21,22)/t12-/m0/s1
InChIKeyFZSQZWWAIRBELF-LBPRGKRZSA-N
XLogP3.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
(2R)-N-(cyclopentylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8736919
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968
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
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943754
(2R)-N-(cyclopropylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 94214646
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (CID 8988675) is (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The InChIKey is FZSQZWWAIRBELF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12(17(21)20-18(22)19-13-5-2-3-6-13)25-14-7-8-15-16(11-14)24-10-4-9-23-15/h7-8,11-13H,2-6,9-10H2,1H3,(H2,19,20,21,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide has a molecular weight of 364.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is sourced from PubChem (CID 8988675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).