N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19NO3S — CID 121085294

IUPACN-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(CCc1cccs1)C1CC1
InChIInChI=1S/C18H19NO3S/c20-18(17-12-21-15-5-1-2-6-16(15)22-17)19(13-7-8-13)10-9-14-4-3-11-23-14/h1-6,11,13,17H,7-10,12H2
InChIKeyYFBYRHCRJWJSCW-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.12
Rot. Bonds5

About N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121085294) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID121085294
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(CCc1cccs1)C1CC1
InChIInChI=1S/C18H19NO3S/c20-18(17-12-21-15-5-1-2-6-16(15)22-17)19(13-7-8-13)10-9-14-4-3-11-23-14/h1-6,11,13,17H,7-10,12H2
InChIKeyYFBYRHCRJWJSCW-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134004472
(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41118382
N-(3-aminopropyl)-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43319305
N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 102872650
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44949869
(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94134556
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42788283
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2-(trifluoromethyl)benzamide
CID 90496054
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121085294) is N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(CCc1cccs1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YFBYRHCRJWJSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(17-12-21-15-5-1-2-6-16(15)22-17)19(13-7-8-13)10-9-14-4-3-11-23-14/h1-6,11,13,17H,7-10,12H2.
What are the key properties of N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121085294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).