1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid

C14H15N3O3S — CID 122078635

IUPAC1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2ccc3scnc3c2)C1
InChIInChI=1S/C14H15N3O3S/c18-13(19)9-2-1-5-17(7-9)14(20)16-10-3-4-12-11(6-10)15-8-21-12/h3-4,6,8-9H,1-2,5,7H2,(H,16,20)(H,18,19)
InChIKeyVXHRNBSHOAISCX-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.62
Rot. Bonds2

About 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid

1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 122078635) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID122078635
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2ccc3scnc3c2)C1
InChIInChI=1S/C14H15N3O3S/c18-13(19)9-2-1-5-17(7-9)14(20)16-10-3-4-12-11(6-10)15-8-21-12/h3-4,6,8-9H,1-2,5,7H2,(H,16,20)(H,18,19)
InChIKeyVXHRNBSHOAISCX-UHFFFAOYSA-N
XLogP2.62
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99830066
(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125131303
N-(1,3-benzothiazol-5-yl)-4-[(1R,2R)-2-hydroxycyclohexyl]piperazine-1-carboxamide
CID 133115452
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
1-[(2-methyl-4-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 122088415
N-(1,3-benzothiazol-5-yl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 131895532
N-(1,3-benzothiazol-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 72904604
1-[[4-(1,3,4-thiadiazol-2-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122092432
N-(1,3-benzothiazol-6-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99592169
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid (CID 122078635) is 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2ccc3scnc3c2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is VXHRNBSHOAISCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)9-2-1-5-17(7-9)14(20)16-10-3-4-12-11(6-10)15-8-21-12/h3-4,6,8-9H,1-2,5,7H2,(H,16,20)(H,18,19).
What are the key properties of 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid?
1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).