N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C18H21N3O4S2 — CID 177333179

IUPACN-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C1CC(OCc2ccc3nc(SCC(=O)NC4CCOC4)sc3c2)CN1
InChIInChI=1S/C18H21N3O4S2/c22-16-6-13(7-19-16)25-8-11-1-2-14-15(5-11)27-18(21-14)26-10-17(23)20-12-3-4-24-9-12/h1-2,5,12-13H,3-4,6-10H2,(H,19,22)(H,20,23)
InChIKeyBDAAUXGRYBANOR-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.70
Rot. Bonds7

About N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 177333179) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID177333179
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C1CC(OCc2ccc3nc(SCC(=O)NC4CCOC4)sc3c2)CN1
InChIInChI=1S/C18H21N3O4S2/c22-16-6-13(7-19-16)25-8-11-1-2-14-15(5-11)27-18(21-14)26-10-17(23)20-12-3-4-24-9-12/h1-2,5,12-13H,3-4,6-10H2,(H,19,22)(H,20,23)
InChIKeyBDAAUXGRYBANOR-UHFFFAOYSA-N
XLogP1.70
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
CID 177333275
N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 177333419
methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
CID 177333175
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333284
N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035815
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 177333179) is N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C1CC(OCc2ccc3nc(SCC(=O)NC4CCOC4)sc3c2)CN1.
What is the InChIKey of N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BDAAUXGRYBANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c22-16-6-13(7-19-16)25-8-11-1-2-14-15(5-11)27-18(21-14)26-10-17(23)20-12-3-4-24-9-12/h1-2,5,12-13H,3-4,6-10H2,(H,19,22)(H,20,23).
What are the key properties of N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 177333179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).