(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C21H21N3O3 — CID 97109601

IUPAC(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCc1nc(Cc2ccccc2)no1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C21H21N3O3/c25-21(17-13-16-8-4-5-9-18(16)26-14-17)22-11-10-20-23-19(24-27-20)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)/t17-/m0/s1
InChIKeyIUHCNQKRADDERH-KRWDZBQOSA-N
MW363.42 g/mol
LogP2.57
Rot. Bonds6

About (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97109601) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97109601
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCc1nc(Cc2ccccc2)no1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C21H21N3O3/c25-21(17-13-16-8-4-5-9-18(16)26-14-17)22-11-10-20-23-19(24-27-20)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)/t17-/m0/s1
InChIKeyIUHCNQKRADDERH-KRWDZBQOSA-N
XLogP2.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
(3R)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97283179
(2S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-dioxane-2-carboxamide
CID 125172158
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 97119837
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72917523
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylsulfanylpropanamide
CID 118781230
(3S)-3-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1,3-dicarboxamide
CID 97155010
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutanecarboxamide
CID 47437849
(3S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97029666
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97109601) is (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCCc1nc(Cc2ccccc2)no1)[C@@H]1COc2ccccc2C1.
What is the InChIKey of (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is IUHCNQKRADDERH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(17-13-16-8-4-5-9-18(16)26-14-17)22-11-10-20-23-19(24-27-20)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97109601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).