CID 88946473

C20H18BN7OS — CID 88946473

IUPAC—
SMILES[B]N1CCN(c2ccc(-c3nc4c(C(=O)Nc5nccs5)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C20H18BN7OS/c21-28-9-7-27(8-10-28)16-5-4-13(12-23-16)18-24-15-3-1-2-14(17(15)25-18)19(29)26-20-22-6-11-30-20/h1-6,11-12H,7-10H2,(H,24,25)(H,22,26,29)
InChIKeyIAGFEHRXCMTUSM-UHFFFAOYSA-N
MW415.29 g/mol
LogP2.54
Rot. Bonds4

About CID 88946473

CID 88946473 (PubChem CID 88946473) has the molecular formula C20H18BN7OS and a molecular weight of 415.29 g/mol.

Molecular Properties

Compound NameCID 88946473
PubChem CID88946473
Molecular FormulaC20H18BN7OS
Molecular Weight415.29 g/mol
Exact Mass415.14
IUPAC Name—
SMILES[B]N1CCN(c2ccc(-c3nc4c(C(=O)Nc5nccs5)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C20H18BN7OS/c21-28-9-7-27(8-10-28)16-5-4-13(12-23-16)18-24-15-3-1-2-14(17(15)25-18)19(29)26-20-22-6-11-30-20/h1-6,11-12H,7-10H2,(H,24,25)(H,22,26,29)
InChIKeyIAGFEHRXCMTUSM-UHFFFAOYSA-N
XLogP2.54
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 88946420
2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278882
2-(4-methylsulfonylphenyl)-1-[5-[[2-(3-methylsulfonylphenyl)-1H-benzimidazole-4-carbonyl]amino]-2-pyridinyl]-N-(1,3-thiazol-2-yl)benzimidazole-4-carboxamide
CID 143922281
2-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279405
4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 71256509
2-[4-chloro-2-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279051
2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23432943
2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278970
N-(1,3-thiazol-2-yl)phenazine-1-carboxamide
CID 3713587
2-[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278728
2-[2-(difluoromethyl)-4-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278843
2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 76739455

Frequently Asked Questions

What is the IUPAC name of CID 88946473?
The IUPAC name of CID 88946473 (CID 88946473) is not available.
What is the SMILES notation for CID 88946473?
The canonical SMILES for CID 88946473 is [B]N1CCN(c2ccc(-c3nc4c(C(=O)Nc5nccs5)cccc4[nH]3)cn2)CC1.
What is the InChIKey of CID 88946473?
The InChIKey is IAGFEHRXCMTUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN7OS/c21-28-9-7-27(8-10-28)16-5-4-13(12-23-16)18-24-15-3-1-2-14(17(15)25-18)19(29)26-20-22-6-11-30-20/h1-6,11-12H,7-10H2,(H,24,25)(H,22,26,29).
What are the key properties of CID 88946473?
CID 88946473 has a molecular weight of 415.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88946473 is sourced from PubChem (CID 88946473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).