CID 88892887

C27H26BN3O2S2 — CID 88892887

IUPAC—
SMILES[B]c1ccc(S(=C)(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1
InChIInChI=1S/C27H26BN3O2S2/c1-27(2,31-35(3,33)22-16-14-21(28)15-17-22)25(32)30-26-29-24(20-12-8-5-9-13-20)23(34-26)18-19-10-6-4-7-11-19/h4-17H,3,18H2,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyCMDOLMGDCRNREE-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.19
Rot. Bonds8

About CID 88892887

CID 88892887 (PubChem CID 88892887) has the molecular formula C27H26BN3O2S2 and a molecular weight of 499.47 g/mol.

Molecular Properties

Compound NameCID 88892887
PubChem CID88892887
Molecular FormulaC27H26BN3O2S2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name—
SMILES[B]c1ccc(S(=C)(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1
InChIInChI=1S/C27H26BN3O2S2/c1-27(2,31-35(3,33)22-16-14-21(28)15-17-22)25(32)30-26-29-24(20-12-8-5-9-13-20)23(34-26)18-19-10-6-4-7-11-19/h4-17H,3,18H2,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyCMDOLMGDCRNREE-UHFFFAOYSA-N
XLogP4.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide
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CID 87370718
tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate
CID 91157713
2-(azetidin-1-ylsulfonyl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 59634279
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-2-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoylamino]-2-methylpropanamide
CID 91348543
N-(5-amino-4-phenyl-1,3-thiazol-2-yl)-2,2-dimethylpropanamide
CID 82342240
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide
CID 11856778
4-tert-butyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4061770
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)piperidine-2-carboxamide
CID 76552217
4-(dipropylsulfamoyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 3346909
ethyl 2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55492693

Frequently Asked Questions

What is the IUPAC name of CID 88892887?
The IUPAC name of CID 88892887 (CID 88892887) is not available.
What is the SMILES notation for CID 88892887?
The canonical SMILES for CID 88892887 is [B]c1ccc(S(=C)(=O)NC(C)(C)C(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1.
What is the InChIKey of CID 88892887?
The InChIKey is CMDOLMGDCRNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN3O2S2/c1-27(2,31-35(3,33)22-16-14-21(28)15-17-22)25(32)30-26-29-24(20-12-8-5-9-13-20)23(34-26)18-19-10-6-4-7-11-19/h4-17H,3,18H2,1-2H3,(H,31,33)(H,29,30,32).
What are the key properties of CID 88892887?
CID 88892887 has a molecular weight of 499.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88892887 is sourced from PubChem (CID 88892887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).