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

About 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

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 (PubChem CID 55640058) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	55640058
Molecular Formula	C20H24N4O5S2
Molecular Weight	464.57 g/mol
Exact Mass	464.12
IUPAC Name	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
SMILES	CCOC(=O)Nc1nnc(SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)s1
InChI	InChI=1S/C20H24N4O5S2/c1-2-27-19(26)21-18-22-23-20(31-18)30-12-17(25)24-8-3-5-14(24)13-6-7-15-16(11-13)29-10-4-9-28-15/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,21,22,26)
InChIKey	VLNCIDWCRCVWBD-UHFFFAOYSA-N
XLogP	3.72
TPSA	102.88 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)Nc1nnc(SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)s1.

What is the InChIKey of 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?

The InChIKey is VLNCIDWCRCVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-2-27-19(26)21-18-22-23-20(31-18)30-12-17(25)24-8-3-5-14(24)13-6-7-15-16(11-13)29-10-4-9-28-15/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,21,22,26).

What are the key properties of 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?

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 has a molecular weight of 464.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 55640058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).