N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C17H20N4O4S2 — CID 47944695

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCOCC2)s1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N4O4S2/c22-15(18-12-2-3-13-14(10-12)25-7-1-6-24-13)11-26-17-20-19-16(27-17)21-4-8-23-9-5-21/h2-3,10H,1,4-9,11H2,(H,18,22)
InChIKeyUBIYOJVXTGGCBW-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.27
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 47944695) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID47944695
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCOCC2)s1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N4O4S2/c22-15(18-12-2-3-13-14(10-12)25-7-1-6-24-13)11-26-17-20-19-16(27-17)21-4-8-23-9-5-21/h2-3,10H,1,4-9,11H2,(H,18,22)
InChIKeyUBIYOJVXTGGCBW-UHFFFAOYSA-N
XLogP2.27
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 47945221
N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60563882
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 44956601
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 8642901
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
4-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832968
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 18561101
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
5-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 18561145
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22510506

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 47944695) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(N2CCOCC2)s1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is UBIYOJVXTGGCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c22-15(18-12-2-3-13-14(10-12)25-7-1-6-24-13)11-26-17-20-19-16(27-17)21-4-8-23-9-5-21/h2-3,10H,1,4-9,11H2,(H,18,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 408.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 47944695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).