4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H29N3O3S — CID 122126606

IUPAC4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CCCC4)CC2)CC1
InChIInChI=1S/C20H29N3O3S/c24-19(25)14-5-7-15(8-6-14)21-20(26)23-11-9-13(10-12-23)18-22-16-3-1-2-4-17(16)27-18/h13-15H,1-12H2,(H,21,26)(H,24,25)
InChIKeyAWZCNHTWVBQUGN-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.55
Rot. Bonds3

About 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122126606) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122126606
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CCCC4)CC2)CC1
InChIInChI=1S/C20H29N3O3S/c24-19(25)14-5-7-15(8-6-14)21-20(26)23-11-9-13(10-12-23)18-22-16-3-1-2-4-17(16)27-18/h13-15H,1-12H2,(H,21,26)(H,24,25)
InChIKeyAWZCNHTWVBQUGN-UHFFFAOYSA-N
XLogP3.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122126606) is 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CCCC4)CC2)CC1.
What is the InChIKey of 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AWZCNHTWVBQUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c24-19(25)14-5-7-15(8-6-14)21-20(26)23-11-9-13(10-12-23)18-22-16-3-1-2-4-17(16)27-18/h13-15H,1-12H2,(H,21,26)(H,24,25).
What are the key properties of 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 391.54 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122126606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).