CID 145368540

C16H12B6ClF3N6OS — CID 145368540

IUPAC—
SMILES[B]C([B])([B])N1CCC(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)(C([B])([B])[B])C1=O
InChIInChI=1S/C16H12B6ClF3N6OS/c1-2-27-8-6(14(24,25)26)5-28-12(30-8)31-9-7(23)29-10(34-9)13(15(17,18)19)3-4-32(11(13)33)16(20,21)22/h5H,2-4H2,1H3,(H2,27,28,30,31)
InChIKeyIRYYSEGVUWMHCM-UHFFFAOYSA-N
MW493.70 g/mol
LogP0.95
Rot. Bonds7

About CID 145368540

CID 145368540 (PubChem CID 145368540) has the molecular formula C16H12B6ClF3N6OS and a molecular weight of 493.70 g/mol.

Molecular Properties

Compound NameCID 145368540
PubChem CID145368540
Molecular FormulaC16H12B6ClF3N6OS
Molecular Weight493.70 g/mol
Exact Mass494.10
IUPAC Name—
SMILES[B]C([B])([B])N1CCC(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)(C([B])([B])[B])C1=O
InChIInChI=1S/C16H12B6ClF3N6OS/c1-2-27-8-6(14(24,25)26)5-28-12(30-8)31-9-7(23)29-10(34-9)13(15(17,18)19)3-4-32(11(13)33)16(20,21)22/h5H,2-4H2,1H3,(H2,27,28,30,31)
InChIKeyIRYYSEGVUWMHCM-UHFFFAOYSA-N
XLogP0.95
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 50.95
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-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419508
2-[4-Chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419509
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
1,3-Dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 162370164
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370166
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167
4-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 130419516
4-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 130419523
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trihydroxymethyl)pyrrolidin-2-one
CID 145368512
CID 145368521
CID 145368521

Frequently Asked Questions

What is the IUPAC name of CID 145368540?
The IUPAC name of CID 145368540 (CID 145368540) is not available.
What is the SMILES notation for CID 145368540?
The canonical SMILES for CID 145368540 is [B]C([B])([B])N1CCC(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)(C([B])([B])[B])C1=O.
What is the InChIKey of CID 145368540?
The InChIKey is IRYYSEGVUWMHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12B6ClF3N6OS/c1-2-27-8-6(14(24,25)26)5-28-12(30-8)31-9-7(23)29-10(34-9)13(15(17,18)19)3-4-32(11(13)33)16(20,21)22/h5H,2-4H2,1H3,(H2,27,28,30,31).
What are the key properties of CID 145368540?
CID 145368540 has a molecular weight of 493.70 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145368540 is sourced from PubChem (CID 145368540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).