(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine

C19H21N3O3S2 — CID 51941331

IUPAC(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
SMILESCc1cccc(-c2noc(CN(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C19H21N3O3S2/c1-14-4-2-5-15(10-14)19-20-18(25-21-19)12-22(11-17-6-3-8-26-17)16-7-9-27(23,24)13-16/h2-6,8,10,16H,7,9,11-13H2,1H3/t16-/m1/s1
InChIKeyXWYFUSCIDMWNGH-MRXNPFEDSA-N
MW403.53 g/mol
LogP3.30
Rot. Bonds6

About (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine

(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine (PubChem CID 51941331) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
PubChem CID51941331
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
SMILESCc1cccc(-c2noc(CN(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C19H21N3O3S2/c1-14-4-2-5-15(10-14)19-20-18(25-21-19)12-22(11-17-6-3-8-26-17)16-7-9-27(23,24)13-16/h2-6,8,10,16H,7,9,11-13H2,1H3/t16-/m1/s1
InChIKeyXWYFUSCIDMWNGH-MRXNPFEDSA-N
XLogP3.30
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941332
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 51981265
N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 126780658
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]-N-propylacetamide
CID 97339919
N-cyclohexyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 7708635
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 136570352
N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 40754320
N-cyclohexyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantane-1-carboxamide
CID 8836721
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 110330608
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine (CID 51941331) is (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine is Cc1cccc(-c2noc(CN(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine?
The InChIKey is XWYFUSCIDMWNGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-14-4-2-5-15(10-14)19-20-18(25-21-19)12-22(11-17-6-3-8-26-17)16-7-9-27(23,24)13-16/h2-6,8,10,16H,7,9,11-13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine?
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine has a molecular weight of 403.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 51941331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).