(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H15N3O3S — CID 27474537

IUPAC(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nncs2)C1
InChIInChI=1S/C12H15N3O3S/c1-6-3-8(9(11(17)18)4-7(6)2)10(16)14-12-15-13-5-19-12/h5,8-9H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1
InChIKeyZSRQWVLVDDSICO-DTWKUNHWSA-N
MW281.34 g/mol
LogP1.92
Rot. Bonds3

About (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 27474537) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID27474537
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nncs2)C1
InChIInChI=1S/C12H15N3O3S/c1-6-3-8(9(11(17)18)4-7(6)2)10(16)14-12-15-13-5-19-12/h5,8-9H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1
InChIKeyZSRQWVLVDDSICO-DTWKUNHWSA-N
XLogP1.92
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 27474525
cis-(1S,2R)-2-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 868773
cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 95391280
2-amino-N-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 64822320
5-(1,3,4-thiadiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102689026
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806235
(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50936593
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
3,4-dimethyl-6-[(5-methyl-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6467718
3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4230225

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 27474537) is (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nncs2)C1.
What is the InChIKey of (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZSRQWVLVDDSICO-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-6-3-8(9(11(17)18)4-7(6)2)10(16)14-12-15-13-5-19-12/h5,8-9H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1.
What are the key properties of (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27474537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).