4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C16H18N4O3S — CID 122076895

IUPAC4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nc(-c2ccccc2)ns1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O3S/c21-14(22)11-6-8-12(9-7-11)17-15(23)19-16-18-13(20-24-16)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,21,22)(H2,17,18,19,20,23)
InChIKeyQQCKYYLYIGYMDN-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.97
Rot. Bonds4

About 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122076895) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122076895
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nc(-c2ccccc2)ns1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O3S/c21-14(22)11-6-8-12(9-7-11)17-15(23)19-16-18-13(20-24-16)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,21,22)(H2,17,18,19,20,23)
InChIKeyQQCKYYLYIGYMDN-UHFFFAOYSA-N
XLogP2.97
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 95163272
1-[(1R,2S)-2-methylcyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 99804569
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
4-(cyclopropanecarbonylamino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 55819988
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 97023354
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
CID 99783227
2-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 4182320
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465991
3-cyclopentylsulfonyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 55880683
2-cyclohexyloxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 87025493

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122076895) is 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1nc(-c2ccccc2)ns1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QQCKYYLYIGYMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-14(22)11-6-8-12(9-7-11)17-15(23)19-16-18-13(20-24-16)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,21,22)(H2,17,18,19,20,23).
What are the key properties of 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122076895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).