N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide

C20H16FNO3S — CID 39769201

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H16FNO3S/c21-14-7-5-13(6-8-14)18-9-10-19(26-18)20(23)22-11-15-12-24-16-3-1-2-4-17(16)25-15/h1-10,15H,11-12H2,(H,22,23)/t15-/m1/s1
InChIKeyURCJDKSQXKAQRM-OAHLLOKOSA-N
MW369.42 g/mol
LogP4.12
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide (PubChem CID 39769201) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
PubChem CID39769201
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H16FNO3S/c21-14-7-5-13(6-8-14)18-9-10-19(26-18)20(23)22-11-15-12-24-16-3-1-2-4-17(16)25-15/h1-10,15H,11-12H2,(H,22,23)/t15-/m1/s1
InChIKeyURCJDKSQXKAQRM-OAHLLOKOSA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-carboxamide
CID 38212993
5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide
CID 82172001
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 86912636
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 16563181
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388170
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 98623177
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide (CID 39769201) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide is O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
The InChIKey is URCJDKSQXKAQRM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16FNO3S/c21-14-7-5-13(6-8-14)18-9-10-19(26-18)20(23)22-11-15-12-24-16-3-1-2-4-17(16)25-15/h1-10,15H,11-12H2,(H,22,23)/t15-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 39769201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).