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

C15H16N4O3S — CID 51701204

IUPACtrans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C15H16N4O3S/c20-12(10-3-1-2-4-11(10)14(21)22)17-15-19-18-13(23-15)9-5-7-16-8-6-9/h5-8,10-11H,1-4H2,(H,21,22)(H,17,19,20)/t10-,11-/m1/s1
InChIKeyQEAFEEQTIGQTDP-GHMZBOCLSA-N
MW332.39 g/mol
LogP2.43
Rot. Bonds4

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

trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51701204) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51701204
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Nametrans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C15H16N4O3S/c20-12(10-3-1-2-4-11(10)14(21)22)17-15-19-18-13(23-15)9-5-7-16-8-6-9/h5-8,10-11H,1-4H2,(H,21,22)(H,17,19,20)/t10-,11-/m1/s1
InChIKeyQEAFEEQTIGQTDP-GHMZBOCLSA-N
XLogP2.43
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 4252560
(2R)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 1247340
cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2169381
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2932957
2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 5096630
trans-(1R,2R)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 95706153
trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40611123
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
cis-(1S,2R)-2-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 868773
2,2-dimethyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 695206
2-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 141226411
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 51701204) is trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1nnc(-c2ccncc2)s1.
What is the InChIKey of trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QEAFEEQTIGQTDP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H16N4O3S/c20-12(10-3-1-2-4-11(10)14(21)22)17-15-19-18-13(23-15)9-5-7-16-8-6-9/h5-8,10-11H,1-4H2,(H,21,22)(H,17,19,20)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51701204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).