N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

C20H21N3O3S — CID 31125266

IUPACN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(CCC(=O)NC[C@@H]3OCCc4ccccc43)o2)s1
InChIInChI=1S/C20H21N3O3S/c1-13-6-7-17(27-13)20-23-22-19(26-20)9-8-18(24)21-12-16-15-5-3-2-4-14(15)10-11-25-16/h2-7,16H,8-12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyCXISROGWGLQSBH-INIZCTEOSA-N
MW383.47 g/mol
LogP3.47
Rot. Bonds6

About N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 31125266) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
PubChem CID31125266
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(CCC(=O)NC[C@@H]3OCCc4ccccc43)o2)s1
InChIInChI=1S/C20H21N3O3S/c1-13-6-7-17(27-13)20-23-22-19(26-20)9-8-18(24)21-12-16-15-5-3-2-4-14(15)10-11-25-16/h2-7,16H,8-12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyCXISROGWGLQSBH-INIZCTEOSA-N
XLogP3.47
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
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3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
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N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
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N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
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N-(oxolan-2-ylmethyl)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)propanamide
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N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
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N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
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2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
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N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
CID 29102875
(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
CID 1087491
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?
The IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide (CID 31125266) is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide.
What is the SMILES notation for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?
The canonical SMILES for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide is Cc1ccc(-c2nnc(CCC(=O)NC[C@@H]3OCCc4ccccc43)o2)s1.
What is the InChIKey of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?
The InChIKey is CXISROGWGLQSBH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-6-7-17(27-13)20-23-22-19(26-20)9-8-18(24)21-12-16-15-5-3-2-4-14(15)10-11-25-16/h2-7,16H,8-12H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 31125266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).