1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid

C15H21N3O3S — CID 155959840

IUPAC1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid
SMILESCC1CCN(C(=O)C2CCCc3sc(N)nc32)CC1C(=O)O
InChIInChI=1S/C15H21N3O3S/c1-8-5-6-18(7-10(8)14(20)21)13(19)9-3-2-4-11-12(9)17-15(16)22-11/h8-10H,2-7H2,1H3,(H2,16,17)(H,20,21)
InChIKeyUUOOVFAGSMCETM-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.71
Rot. Bonds2

About 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid

1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid (PubChem CID 155959840) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid
PubChem CID155959840
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid
SMILESCC1CCN(C(=O)C2CCCc3sc(N)nc32)CC1C(=O)O
InChIInChI=1S/C15H21N3O3S/c1-8-5-6-18(7-10(8)14(20)21)13(19)9-3-2-4-11-12(9)17-15(16)22-11/h8-10H,2-7H2,1H3,(H2,16,17)(H,20,21)
InChIKeyUUOOVFAGSMCETM-UHFFFAOYSA-N
XLogP1.71
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid (CID 155959840) is 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid is CC1CCN(C(=O)C2CCCc3sc(N)nc32)CC1C(=O)O.
What is the InChIKey of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid?
The InChIKey is UUOOVFAGSMCETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-8-5-6-18(7-10(8)14(20)21)13(19)9-3-2-4-11-12(9)17-15(16)22-11/h8-10H,2-7H2,1H3,(H2,16,17)(H,20,21).
What are the key properties of 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid?
1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155959840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).