2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

C20H24N4O3S2 — CID 55375024

IUPAC2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnc(NC2CC2)s1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N4O3S2/c25-18(12-28-20-23-22-19(29-20)21-14-5-6-14)24-8-1-3-15(24)13-4-7-16-17(11-13)27-10-2-9-26-16/h4,7,11,14-15H,1-3,5-6,8-10,12H2,(H,21,22)
InChIKeyXUVKHKIXMKRPHD-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.73
Rot. Bonds6

About 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 55375024) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
PubChem CID55375024
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnc(NC2CC2)s1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N4O3S2/c25-18(12-28-20-23-22-19(29-20)21-14-5-6-14)24-8-1-3-15(24)13-4-7-16-17(11-13)27-10-2-9-26-16/h4,7,11,14-15H,1-3,5-6,8-10,12H2,(H,21,22)
InChIKeyXUVKHKIXMKRPHD-UHFFFAOYSA-N
XLogP3.73
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

ethyl N-[5-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640058
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55375022
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16575999
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24571842
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39806555

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (CID 55375024) is 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nnc(NC2CC2)s1)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XUVKHKIXMKRPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c25-18(12-28-20-23-22-19(29-20)21-14-5-6-14)24-8-1-3-15(24)13-4-7-16-17(11-13)27-10-2-9-26-16/h4,7,11,14-15H,1-3,5-6,8-10,12H2,(H,21,22).
What are the key properties of 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 432.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55375024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).