trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H17N3O3S — CID 753029

IUPACtrans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1nnc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C12H17N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,15,16)/t7-,8-/m0/s1
InChIKeyCKMIXKHBRZHWHO-YUMQZZPRSA-N
MW283.35 g/mol
LogP1.93
Rot. Bonds4

About trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 753029) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID753029
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nametrans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1nnc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1
InChIInChI=1S/C12H17N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,15,16)/t7-,8-/m0/s1
InChIKeyCKMIXKHBRZHWHO-YUMQZZPRSA-N
XLogP1.93
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 107642508
6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4531585
cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2169381
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125
trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 95706153
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 107641478
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932957
N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 50875779
2-[cyclopentyl-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetic acid
CID 107642597
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 154837433
2-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 4252560
4-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 841730

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 753029) is trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCc1nnc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1.
What is the InChIKey of trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CKMIXKHBRZHWHO-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-9-14-15-12(19-9)13-10(16)7-5-3-4-6-8(7)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,15,16)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 753029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).