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

C17H17NO3S — CID 134004472

IUPACN-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(Cc1cccs1)C1CC1
InChIInChI=1S/C17H17NO3S/c19-17(16-11-20-14-5-1-2-6-15(14)21-16)18(12-7-8-12)10-13-4-3-9-22-13/h1-6,9,12,16H,7-8,10-11H2
InChIKeySNKOEHSWFCQHRL-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.08
Rot. Bonds4

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

N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 134004472) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID134004472
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(Cc1cccs1)C1CC1
InChIInChI=1S/C17H17NO3S/c19-17(16-11-20-14-5-1-2-6-15(14)21-16)18(12-7-8-12)10-13-4-3-9-22-13/h1-6,9,12,16H,7-8,10-11H2
InChIKeySNKOEHSWFCQHRL-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121085294
(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-cyclopropyl-N-(thiophen-2-ylmethyl)oxane-4-carboxamide
CID 52571989
(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94134556
(2S)-N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61164482
(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962163
N-cyclopropyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 54870571
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992646
S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate
CID 6933857

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 134004472) is N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(Cc1cccs1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SNKOEHSWFCQHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-17(16-11-20-14-5-1-2-6-15(14)21-16)18(12-7-8-12)10-13-4-3-9-22-13/h1-6,9,12,16H,7-8,10-11H2.
What are the key properties of N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 134004472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).