N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide

C21H22FNO3S — CID 18190229

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C21H22FNO3S/c22-16-6-8-18(9-7-16)27-13-21(24)23(17-3-1-2-4-17)12-15-5-10-19-20(11-15)26-14-25-19/h5-11,17H,1-4,12-14H2
InChIKeyUXBAURHSYSVAMI-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.62
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 18190229) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID18190229
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C21H22FNO3S/c22-16-6-8-18(9-7-16)27-13-21(24)23(17-3-1-2-4-17)12-15-5-10-19-20(11-15)26-14-25-19/h5-11,17H,1-4,12-14H2
InChIKeyUXBAURHSYSVAMI-UHFFFAOYSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
CID 78762992
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-(cyclopropylmethylamino)acetamide
CID 119773858
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
CID 42723814
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylacetamide;hydrochloride
CID 119773859
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 86887405
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-thiomorpholin-3-ylacetamide
CID 119938723
2-[cyclopropyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 54945815
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide (CID 18190229) is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is UXBAURHSYSVAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c22-16-6-8-18(9-7-16)27-13-21(24)23(17-3-1-2-4-17)12-15-5-10-19-20(11-15)26-14-25-19/h5-11,17H,1-4,12-14H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 387.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 18190229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).