N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide

C17H21N3O2S — CID 39547105

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCCCc1noc(CCC(=O)N[C@H]2CCSc3ccccc32)n1
InChIInChI=1S/C17H21N3O2S/c1-2-5-15-19-17(22-20-15)9-8-16(21)18-13-10-11-23-14-7-4-3-6-12(13)14/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyKDZKMRHOJZYSBF-ZDUSSCGKSA-N
MW331.44 g/mol
LogP3.31
Rot. Bonds6

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 39547105) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID39547105
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCCCc1noc(CCC(=O)N[C@H]2CCSc3ccccc32)n1
InChIInChI=1S/C17H21N3O2S/c1-2-5-15-19-17(22-20-15)9-8-16(21)18-13-10-11-23-14-7-4-3-6-12(13)14/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyKDZKMRHOJZYSBF-ZDUSSCGKSA-N
XLogP3.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39547754
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95161267
N-[(3R)-2-oxoazepan-3-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 95126957
N-[(1R,2R)-2-methylcyclohexyl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 94811051
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 96548701
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 124742438
N-[2-(hydroxymethyl)cyclopentyl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 103774119
3-(3-propyl-1,2,4-oxadiazol-5-yl)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide
CID 55574210
cis-(1R,3S)-3-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320037
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55569695
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide (CID 39547105) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide is CCCc1noc(CCC(=O)N[C@H]2CCSc3ccccc32)n1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is KDZKMRHOJZYSBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-5-15-19-17(22-20-15)9-8-16(21)18-13-10-11-23-14-7-4-3-6-12(13)14/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 39547105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).