CID 174006383

C27H23F2N5O2SSi — CID 174006383

IUPAC—
SMILESCc1csc(-n2c([C@@H]3CCCC(=O)N(c4ccc(F)c(F)c4)[Si]3)nc3cc(-c4c(C)noc4C)ccc32)n1
InChIInChI=1S/C27H23F2N5O2SSi/c1-14-13-37-27(30-14)33-22-10-7-17(25-15(2)32-36-16(25)3)11-21(22)31-26(33)23-5-4-6-24(35)34(38-23)18-8-9-19(28)20(29)12-18/h7-13,23H,4-6H2,1-3H3/t23-/m0/s1
InChIKeySOIAJDBATZAZAU-QHCPKHFHSA-N
MW547.66 g/mol
LogP6.22
Rot. Bonds4

About CID 174006383

CID 174006383 (PubChem CID 174006383) has the molecular formula C27H23F2N5O2SSi and a molecular weight of 547.66 g/mol.

Molecular Properties

Compound NameCID 174006383
PubChem CID174006383
Molecular FormulaC27H23F2N5O2SSi
Molecular Weight547.66 g/mol
Exact Mass547.13
IUPAC Name—
SMILESCc1csc(-n2c([C@@H]3CCCC(=O)N(c4ccc(F)c(F)c4)[Si]3)nc3cc(-c4c(C)noc4C)ccc32)n1
InChIInChI=1S/C27H23F2N5O2SSi/c1-14-13-37-27(30-14)33-22-10-7-17(25-15(2)32-36-16(25)3)11-21(22)31-26(33)23-5-4-6-24(35)34(38-23)18-8-9-19(28)20(29)12-18/h7-13,23H,4-6H2,1-3H3/t23-/m0/s1
InChIKeySOIAJDBATZAZAU-QHCPKHFHSA-N
XLogP6.22
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.22
H-Bond Donors ≤ 50
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-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 167061329
methyl 2-[2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate
CID 167061374
methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate
CID 167061346
2-[2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 167061664
4-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-N-methylbenzenecarbothioamide
CID 167061445
5-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-3,4-dihydropyridine-2-carboxamide
CID 167061686
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
CID 167061747
4-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-2-methoxybenzamide
CID 167061358
2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 167061339
(6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 167061450
4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide
CID 167061937
2-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
CID 175568421

Frequently Asked Questions

What is the IUPAC name of CID 174006383?
The IUPAC name of CID 174006383 (CID 174006383) is not available.
What is the SMILES notation for CID 174006383?
The canonical SMILES for CID 174006383 is Cc1csc(-n2c([C@@H]3CCCC(=O)N(c4ccc(F)c(F)c4)[Si]3)nc3cc(-c4c(C)noc4C)ccc32)n1.
What is the InChIKey of CID 174006383?
The InChIKey is SOIAJDBATZAZAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F2N5O2SSi/c1-14-13-37-27(30-14)33-22-10-7-17(25-15(2)32-36-16(25)3)11-21(22)31-26(33)23-5-4-6-24(35)34(38-23)18-8-9-19(28)20(29)12-18/h7-13,23H,4-6H2,1-3H3/t23-/m0/s1.
What are the key properties of CID 174006383?
CID 174006383 has a molecular weight of 547.66 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174006383 is sourced from PubChem (CID 174006383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).