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

C17H21N3O3 — CID 97137497

IUPAC(3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)c1noc(CN(C)C(=O)[C@@H]2COc3ccccc3C2)n1
InChIInChI=1S/C17H21N3O3/c1-11(2)16-18-15(23-19-16)9-20(3)17(21)13-8-12-6-4-5-7-14(12)22-10-13/h4-7,11,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyKABUARCDVYLRKX-ZDUSSCGKSA-N
MW315.37 g/mol
LogP2.40
Rot. Bonds4

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

(3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97137497) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97137497
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)c1noc(CN(C)C(=O)[C@@H]2COc3ccccc3C2)n1
InChIInChI=1S/C17H21N3O3/c1-11(2)16-18-15(23-19-16)9-20(3)17(21)13-8-12-6-4-5-7-14(12)22-10-13/h4-7,11,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyKABUARCDVYLRKX-ZDUSSCGKSA-N
XLogP2.40
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72899466
N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 155965634
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 81487197
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24515244
(3S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95964792
(3S)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97275350
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64512377
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46436469
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 77002300
(3R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 97126150

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97137497) is (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is CC(C)c1noc(CN(C)C(=O)[C@@H]2COc3ccccc3C2)n1.
What is the InChIKey of (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is KABUARCDVYLRKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)16-18-15(23-19-16)9-20(3)17(21)13-8-12-6-4-5-7-14(12)22-10-13/h4-7,11,13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97137497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).