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

C18H27N3O3S — CID 122000314

IUPAC4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCc1nc2c(s1)CCCC2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H27N3O3S/c22-17(23)12-7-9-13(10-8-12)20-18(24)19-11-3-6-16-21-14-4-1-2-5-15(14)25-16/h12-13H,1-11H2,(H,22,23)(H2,19,20,24)
InChIKeyPZXHBHNIMUWDDY-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.90
Rot. Bonds6

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

4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122000314) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122000314
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCc1nc2c(s1)CCCC2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H27N3O3S/c22-17(23)12-7-9-13(10-8-12)20-18(24)19-11-3-6-16-21-14-4-1-2-5-15(14)25-16/h12-13H,1-11H2,(H,22,23)(H2,19,20,24)
InChIKeyPZXHBHNIMUWDDY-UHFFFAOYSA-N
XLogP2.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 99833380
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
N-cyclopentyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388544
1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 75381511
cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319491
trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610049
trans-(1R,2R)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610050
1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 111338428
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122000314) is 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCCc1nc2c(s1)CCCC2)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PZXHBHNIMUWDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c22-17(23)12-7-9-13(10-8-12)20-18(24)19-11-3-6-16-21-14-4-1-2-5-15(14)25-16/h12-13H,1-11H2,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122000314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).