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

C20H28N4OS2 — CID 8024951

IUPAC(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)s2)c1
InChIInChI=1S/C20H28N4OS2/c1-12-7-5-9-16(11-12)21-19-23-24-20(27-19)26-15(4)18(25)22-17-10-6-8-13(2)14(17)3/h5,7,9,11,13-15,17H,6,8,10H2,1-4H3,(H,21,23)(H,22,25)/t13-,14+,15+,17+/m0/s1
InChIKeyCDTDYTIROYTOCX-KLZNWCGWSA-N
MW404.61 g/mol
LogP5.01
Rot. Bonds6

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

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8024951) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8024951
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)s2)c1
InChIInChI=1S/C20H28N4OS2/c1-12-7-5-9-16(11-12)21-19-23-24-20(27-19)26-15(4)18(25)22-17-10-6-8-13(2)14(17)3/h5,7,9,11,13-15,17H,6,8,10H2,1-4H3,(H,21,23)(H,22,25)/t13-,14+,15+,17+/m0/s1
InChIKeyCDTDYTIROYTOCX-KLZNWCGWSA-N
XLogP5.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11920527
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11921163
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11934495
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11930537
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 11916061
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4286808
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11917177
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8024951) is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)s2)c1.
What is the InChIKey of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is CDTDYTIROYTOCX-KLZNWCGWSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-12-7-5-9-16(11-12)21-19-23-24-20(27-19)26-15(4)18(25)22-17-10-6-8-13(2)14(17)3/h5,7,9,11,13-15,17H,6,8,10H2,1-4H3,(H,21,23)(H,22,25)/t13-,14+,15+,17+/m0/s1.
What are the key properties of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 404.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8024951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).