1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid

C19H17N3O3S — CID 120512840

IUPAC1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(c1ccc2c(c1)N=S=N2)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C19H17N3O3S/c23-17(13-6-7-15-16(12-13)21-26-20-15)22-10-8-19(9-11-22,18(24)25)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,24,25)
InChIKeyAJLSKHGRCLUCLV-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.67
Rot. Bonds3

About 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid

1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 120512840) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID120512840
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(c1ccc2c(c1)N=S=N2)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C19H17N3O3S/c23-17(13-6-7-15-16(12-13)21-26-20-15)22-10-8-19(9-11-22,18(24)25)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,24,25)
InChIKeyAJLSKHGRCLUCLV-UHFFFAOYSA-N
XLogP3.67
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68508237
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 71065837
4-phenyl-1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45338237
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
1-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512802

Frequently Asked Questions

What is the IUPAC name of 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid (CID 120512840) is 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid is O=C(c1ccc2c(c1)N=S=N2)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is AJLSKHGRCLUCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-17(13-6-7-15-16(12-13)21-26-20-15)22-10-8-19(9-11-22,18(24)25)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,24,25).
What are the key properties of 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid?
1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 120512840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).