CID 168940025

C24H28B2N4O3S — CID 168940025

IUPAC—
SMILES[B]C([B])(C#C)NC(=O)CNC(=O)CN(C1CCN(Cc2cccc3ccccc23)CC1)S(C)=O
InChIInChI=1S/C24H28B2N4O3S/c1-3-24(25,26)28-22(31)15-27-23(32)17-30(34(2)33)20-11-13-29(14-12-20)16-19-9-6-8-18-7-4-5-10-21(18)19/h1,4-10,20H,11-17H2,2H3,(H,27,32)(H,28,31)
InChIKeyMWNAVJHCKHOJHX-UHFFFAOYSA-N
MW474.20 g/mol
LogP0.26
Rot. Bonds9

About CID 168940025

CID 168940025 (PubChem CID 168940025) has the molecular formula C24H28B2N4O3S and a molecular weight of 474.20 g/mol.

Molecular Properties

Compound NameCID 168940025
PubChem CID168940025
Molecular FormulaC24H28B2N4O3S
Molecular Weight474.20 g/mol
Exact Mass474.21
IUPAC Name—
SMILES[B]C([B])(C#C)NC(=O)CNC(=O)CN(C1CCN(Cc2cccc3ccccc23)CC1)S(C)=O
InChIInChI=1S/C24H28B2N4O3S/c1-3-24(25,26)28-22(31)15-27-23(32)17-30(34(2)33)20-11-13-29(14-12-20)16-19-9-6-8-18-7-4-5-10-21(18)19/h1,4-10,20H,11-17H2,2H3,(H,27,32)(H,28,31)
InChIKeyMWNAVJHCKHOJHX-UHFFFAOYSA-N
XLogP0.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 27107036
N-(1-hydroxy-2-methylpropan-2-yl)-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 51362423
2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethylcarbamic acid
CID 68849804
1-(naphthalen-1-ylmethyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60609439
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
1-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9397930
(2S)-N-cyclopropyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 9047076
2-(cyclopropylmethylamino)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 119834681
N-(3,5-dimethylphenyl)-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 43919238
N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
CID 168939846
2-[[2-[cyclopropylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940000
2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168939988

Frequently Asked Questions

What is the IUPAC name of CID 168940025?
The IUPAC name of CID 168940025 (CID 168940025) is not available.
What is the SMILES notation for CID 168940025?
The canonical SMILES for CID 168940025 is [B]C([B])(C#C)NC(=O)CNC(=O)CN(C1CCN(Cc2cccc3ccccc23)CC1)S(C)=O.
What is the InChIKey of CID 168940025?
The InChIKey is MWNAVJHCKHOJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28B2N4O3S/c1-3-24(25,26)28-22(31)15-27-23(32)17-30(34(2)33)20-11-13-29(14-12-20)16-19-9-6-8-18-7-4-5-10-21(18)19/h1,4-10,20H,11-17H2,2H3,(H,27,32)(H,28,31).
What are the key properties of CID 168940025?
CID 168940025 has a molecular weight of 474.20 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168940025 is sourced from PubChem (CID 168940025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).