CID 156744750

C23H20BCl2N6O3S2 — CID 156744750

IUPAC—
SMILESC[B]C.C[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C21H14Cl2N6O3S2.C2H6B/c1-12(19-26-11-27-29(19)21-25-10-16(9-24)33-21)28-20(30)13-6-15(23)8-18(7-13)34(31,32)17-4-2-14(22)3-5-17;1-3-2/h2-8,10-12H,1H3,(H,28,30);1-2H3/t12-;/m0./s1
InChIKeyLBAASNFFTXQLEF-YDALLXLXSA-N
MW574.30 g/mol
LogP5.01
Rot. Bonds6

About CID 156744750

CID 156744750 (PubChem CID 156744750) has the molecular formula C23H20BCl2N6O3S2 and a molecular weight of 574.30 g/mol.

Molecular Properties

Compound NameCID 156744750
PubChem CID156744750
Molecular FormulaC23H20BCl2N6O3S2
Molecular Weight574.30 g/mol
Exact Mass573.05
IUPAC Name—
SMILESC[B]C.C[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C21H14Cl2N6O3S2.C2H6B/c1-12(19-26-11-27-29(19)21-25-10-16(9-24)33-21)28-20(30)13-6-15(23)8-18(7-13)34(31,32)17-4-2-14(22)3-5-17;1-3-2/h2-8,10-12H,1H3,(H,28,30);1-2H3/t12-;/m0./s1
InChIKeyLBAASNFFTXQLEF-YDALLXLXSA-N
XLogP5.01
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156744731
2-[5-[(1S)-1-[[3-chloro-5-(4-chlorophenyl)sulfonylbenzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methyl-1,3-thiazole-5-carboxamide
CID 156744747
N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane
CID 156744783
3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 156744685
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561
3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 160609591
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
3-chloro-N-[(1S)-1-[2-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide
CID 167376954
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 158639202
2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
CID 164588884
1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
CID 171409198

Frequently Asked Questions

What is the IUPAC name of CID 156744750?
The IUPAC name of CID 156744750 (CID 156744750) is not available.
What is the SMILES notation for CID 156744750?
The canonical SMILES for CID 156744750 is C[B]C.C[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ncnn1-c1ncc(C#N)s1.
What is the InChIKey of CID 156744750?
The InChIKey is LBAASNFFTXQLEF-YDALLXLXSA-N. The full InChI is InChI=1S/C21H14Cl2N6O3S2.C2H6B/c1-12(19-26-11-27-29(19)21-25-10-16(9-24)33-21)28-20(30)13-6-15(23)8-18(7-13)34(31,32)17-4-2-14(22)3-5-17;1-3-2/h2-8,10-12H,1H3,(H,28,30);1-2H3/t12-;/m0./s1.
What are the key properties of CID 156744750?
CID 156744750 has a molecular weight of 574.30 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156744750 is sourced from PubChem (CID 156744750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).