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

C13H19N3O3S — CID 95706153

IUPACtrans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)s1
InChIInChI=1S/C13H19N3O3S/c1-7(2)11-15-16-13(20-11)14-10(17)8-5-3-4-6-9(8)12(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)(H,14,16,17)/t8-,9-/m1/s1
InChIKeyFNAGZPDCTZFPMN-RKDXNWHRSA-N
MW297.38 g/mol
LogP2.49
Rot. Bonds4

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

trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 95706153) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID95706153
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nametrans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)s1
InChIInChI=1S/C13H19N3O3S/c1-7(2)11-15-16-13(20-11)14-10(17)8-5-3-4-6-9(8)12(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)(H,14,16,17)/t8-,9-/m1/s1
InChIKeyFNAGZPDCTZFPMN-RKDXNWHRSA-N
XLogP2.49
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2169381
cis-(1S,2R)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51959189
trans-(1S,2S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51959187
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932957
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125
2-cyclopentyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 47120464
2-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61479820
trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 51701204
cis-(1S,2R)-2-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 868773
2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2969362
2-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 4252560

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 95706153) is trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)c1nnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)s1.
What is the InChIKey of trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FNAGZPDCTZFPMN-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-7(2)11-15-16-13(20-11)14-10(17)8-5-3-4-6-9(8)12(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)(H,14,16,17)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 95706153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).