CID 170607530

C26H27BClN5OS — CID 170607530

IUPAC—
SMILES[B]c1cccnc1N1CCN(/C(=N\NS(=O)c2ccc(C)cc2)c2c(C)cccc2Cl)C2(CC2)C1
InChIInChI=1S/C26H27BClN5OS/c1-18-8-10-20(11-9-18)35(34)31-30-25(23-19(2)5-3-7-22(23)28)33-16-15-32(17-26(33)12-13-26)24-21(27)6-4-14-29-24/h3-11,14,31H,12-13,15-17H2,1-2H3/b30-25-
InChIKeyLNXOEOYVESAKPK-JVCXMKTPSA-N
MW503.87 g/mol
LogP3.47
Rot. Bonds5

About CID 170607530

CID 170607530 (PubChem CID 170607530) has the molecular formula C26H27BClN5OS and a molecular weight of 503.87 g/mol.

Molecular Properties

Compound NameCID 170607530
PubChem CID170607530
Molecular FormulaC26H27BClN5OS
Molecular Weight503.87 g/mol
Exact Mass503.17
IUPAC Name—
SMILES[B]c1cccnc1N1CCN(/C(=N\NS(=O)c2ccc(C)cc2)c2c(C)cccc2Cl)C2(CC2)C1
InChIInChI=1S/C26H27BClN5OS/c1-18-8-10-20(11-9-18)35(34)31-30-25(23-19(2)5-3-7-22(23)28)33-16-15-32(17-26(33)12-13-26)24-21(27)6-4-14-29-24/h3-11,14,31H,12-13,15-17H2,1-2H3/b30-25-
InChIKeyLNXOEOYVESAKPK-JVCXMKTPSA-N
XLogP3.47
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
CID 170607896
N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane
CID 170607588
N-[(Z)-[(2,6-dichloro-4-fluorophenyl)-[7-(3,5-difluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]methylidene]amino]-4-methylbenzenesulfonamide
CID 170607539
N-[(Z)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-dichloro-4-fluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 170608144
[1-(3-chloro-2-pyridinyl)-4-methoxypiperidin-4-yl]methanamine
CID 114284096
cis-(1R,3S)-3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065880
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
CID 134493185
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318345
4-(4-methylphenyl)-1-pyrimidin-2-ylpiperidin-4-ol
CID 95811440
1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
CID 170608084
1-(2-chlorophenyl)sulfonyl-4-(3-methyl-2-pyridinyl)piperazine
CID 68555914
1-(3,3-dimethylcyclopentyl)-4-(3-methyl-2-pyridinyl)piperazine
CID 146039121

Frequently Asked Questions

What is the IUPAC name of CID 170607530?
The IUPAC name of CID 170607530 (CID 170607530) is not available.
What is the SMILES notation for CID 170607530?
The canonical SMILES for CID 170607530 is [B]c1cccnc1N1CCN(/C(=N\NS(=O)c2ccc(C)cc2)c2c(C)cccc2Cl)C2(CC2)C1.
What is the InChIKey of CID 170607530?
The InChIKey is LNXOEOYVESAKPK-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H27BClN5OS/c1-18-8-10-20(11-9-18)35(34)31-30-25(23-19(2)5-3-7-22(23)28)33-16-15-32(17-26(33)12-13-26)24-21(27)6-4-14-29-24/h3-11,14,31H,12-13,15-17H2,1-2H3/b30-25-.
What are the key properties of CID 170607530?
CID 170607530 has a molecular weight of 503.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170607530 is sourced from PubChem (CID 170607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).