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

C16H26N4OS2 — CID 11916061

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)s1
InChIInChI=1S/C16H26N4OS2/c1-5-9-17-15-19-20-16(23-15)22-12(4)14(21)18-13-8-6-7-10(2)11(13)3/h5,10-13H,1,6-9H2,2-4H3,(H,17,19)(H,18,21)/t10-,11-,12-,13+/m1/s1
InChIKeyODSQBZQWYHIQKF-LPWJVIDDSA-N
MW354.55 g/mol
LogP3.56
Rot. Bonds7

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

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 11916061) has the molecular formula C16H26N4OS2 and a molecular weight of 354.55 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID11916061
Molecular FormulaC16H26N4OS2
Molecular Weight354.55 g/mol
Exact Mass354.15
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)s1
InChIInChI=1S/C16H26N4OS2/c1-5-9-17-15-19-20-16(23-15)22-12(4)14(21)18-13-8-6-7-10(2)11(13)3/h5,10-13H,1,6-9H2,2-4H3,(H,17,19)(H,18,21)/t10-,11-,12-,13+/m1/s1
InChIKeyODSQBZQWYHIQKF-LPWJVIDDSA-N
XLogP3.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.55
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11930537
(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
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8024951
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98325388
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55523310
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11913602
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11934495
N-[(4-chlorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236028

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 11916061) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)s1.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ODSQBZQWYHIQKF-LPWJVIDDSA-N. The full InChI is InChI=1S/C16H26N4OS2/c1-5-9-17-15-19-20-16(23-15)22-12(4)14(21)18-13-8-6-7-10(2)11(13)3/h5,10-13H,1,6-9H2,2-4H3,(H,17,19)(H,18,21)/t10-,11-,12-,13+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 354.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 11916061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).