N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide

C25H29N3O3S — CID 17422256

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CN1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H29N3O3S/c1-17(25-26-19-7-3-4-9-23(19)32-25)27(2)24(29)16-28-12-5-8-20(28)18-10-11-21-22(15-18)31-14-6-13-30-21/h3-4,7,9-11,15,17,20H,5-6,8,12-14,16H2,1-2H3
InChIKeyALZPDJDXIYQUHV-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.81
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 17422256) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide
PubChem CID17422256
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CN1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H29N3O3S/c1-17(25-26-19-7-3-4-9-23(19)32-25)27(2)24(29)16-28-12-5-8-20(28)18-10-11-21-22(15-18)31-14-6-13-30-21/h3-4,7,9-11,15,17,20H,5-6,8,12-14,16H2,1-2H3
InChIKeyALZPDJDXIYQUHV-UHFFFAOYSA-N
XLogP4.81
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide (CID 17422256) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)CN1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is ALZPDJDXIYQUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(25-26-19-7-3-4-9-23(19)32-25)27(2)24(29)16-28-12-5-8-20(28)18-10-11-21-22(15-18)31-14-6-13-30-21/h3-4,7,9-11,15,17,20H,5-6,8,12-14,16H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 451.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 17422256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).