(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C19H25N3OS3 — CID 11920427

IUPAC(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C19H25N3OS3/c1-12-8-7-11-16(13(12)2)20-17(23)14(3)25-18-21-22(19(24)26-18)15-9-5-4-6-10-15/h4-6,9-10,12-14,16H,7-8,11H2,1-3H3,(H,20,23)/t12-,13-,14-,16-/m1/s1
InChIKeyOTOLUOSNPDJGJG-IXYNUQLISA-N
MW407.63 g/mol
LogP5.08
Rot. Bonds5

About (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 11920427) has the molecular formula C19H25N3OS3 and a molecular weight of 407.63 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID11920427
Molecular FormulaC19H25N3OS3
Molecular Weight407.63 g/mol
Exact Mass407.12
IUPAC Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C19H25N3OS3/c1-12-8-7-11-16(13(12)2)20-17(23)14(3)25-18-21-22(19(24)26-18)15-9-5-4-6-10-15/h4-6,9-10,12-14,16H,7-8,11H2,1-3H3,(H,20,23)/t12-,13-,14-,16-/m1/s1
InChIKeyOTOLUOSNPDJGJG-IXYNUQLISA-N
XLogP5.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172
(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 9484433
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11920527
N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 43014609
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11930537
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11909337
(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40987109
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 17403660
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11921163
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46620415

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 11920427) is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is OTOLUOSNPDJGJG-IXYNUQLISA-N. The full InChI is InChI=1S/C19H25N3OS3/c1-12-8-7-11-16(13(12)2)20-17(23)14(3)25-18-21-22(19(24)26-18)15-9-5-4-6-10-15/h4-6,9-10,12-14,16H,7-8,11H2,1-3H3,(H,20,23)/t12-,13-,14-,16-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 407.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 11920427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).