(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H10ClN3O4S — CID 2104594

IUPAC(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)s2)o1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H10ClN3O4S/c16-12-6-5-11(24-12)14-18-19-15(23-14)17-13(20)10-7-21-8-3-1-2-4-9(8)22-10/h1-6,10H,7H2,(H,17,19,20)/t10-/m0/s1
InChIKeyAIKBCNMGIOBSIC-JTQLQIEISA-N
MW363.78 g/mol
LogP3.23
Rot. Bonds3

About (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2104594) has the molecular formula C15H10ClN3O4S and a molecular weight of 363.78 g/mol. Its IUPAC name is (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2104594
Molecular FormulaC15H10ClN3O4S
Molecular Weight363.78 g/mol
Exact Mass363.01
IUPAC Name(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)s2)o1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H10ClN3O4S/c16-12-6-5-11(24-12)14-18-19-15(23-14)17-13(20)10-7-21-8-3-1-2-4-9(8)22-10/h1-6,10H,7H2,(H,17,19,20)/t10-/m0/s1
InChIKeyAIKBCNMGIOBSIC-JTQLQIEISA-N
XLogP3.23
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821917
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43976751
N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821623
N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44922070
N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44921482
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(E)-3-(2-chlorophenyl)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 6012658
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108744134
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
(3S)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41048927
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2104594) is (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(-c2ccc(Cl)s2)o1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AIKBCNMGIOBSIC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H10ClN3O4S/c16-12-6-5-11(24-12)14-18-19-15(23-14)17-13(20)10-7-21-8-3-1-2-4-9(8)22-10/h1-6,10H,7H2,(H,17,19,20)/t10-/m0/s1.
What are the key properties of (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 363.78 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2104594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).