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

C18H23N3O3S — CID 17410760

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)C(C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23N3O3S/c1-11-17(12(2)21(4)20-11)19-18(22)13(3)25-14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10,13H,5,8-9H2,1-4H3,(H,19,22)
InChIKeyMOPUKCXGBZDCJX-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.32
Rot. Bonds4

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 17410760) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID17410760
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)C(C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23N3O3S/c1-11-17(12(2)21(4)20-11)19-18(22)13(3)25-14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10,13H,5,8-9H2,1-4H3,(H,19,22)
InChIKeyMOPUKCXGBZDCJX-UHFFFAOYSA-N
XLogP3.32
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-naphthalen-2-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8883520
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
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
(2S)-N-(2-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988629
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8649207

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 17410760) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)C(C)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is MOPUKCXGBZDCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-17(12(2)21(4)20-11)19-18(22)13(3)25-14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10,13H,5,8-9H2,1-4H3,(H,19,22).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 361.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 17410760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).