CID 176945054

C19H22BrF2IN5O3S- — CID 176945054

IUPAC—
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCC[I-]1
InChIInChI=1S/C19H22BrF2IN5O3S/c20-11-8-13(21)12(14(22)9-11)10-31-17-15(16(24)29)18(32-27-17)26-19(30)25-5-1-2-6-28-7-3-4-23-28/h8-9H,1-7,10H2,(H2,24,29)(H2,25,26,30)/q-1
InChIKeyTYAWGPBIAHZBQI-UHFFFAOYSA-N
MW645.29 g/mol
LogP0.47
Rot. Bonds10

About CID 176945054

CID 176945054 (PubChem CID 176945054) has the molecular formula C19H22BrF2IN5O3S- and a molecular weight of 645.29 g/mol.

Molecular Properties

Compound NameCID 176945054
PubChem CID176945054
Molecular FormulaC19H22BrF2IN5O3S-
Molecular Weight645.29 g/mol
Exact Mass643.96
IUPAC Name—
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCC[I-]1
InChIInChI=1S/C19H22BrF2IN5O3S/c20-11-8-13(21)12(14(22)9-11)10-31-17-15(16(24)29)18(32-27-17)26-19(30)25-5-1-2-6-28-7-3-4-23-28/h8-9H,1-7,10H2,(H2,24,29)(H2,25,26,30)/q-1
InChIKeyTYAWGPBIAHZBQI-UHFFFAOYSA-N
XLogP0.47
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 143098095
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 11387630
4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 11443585
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 68507853
7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
CID 11421697

Frequently Asked Questions

What is the IUPAC name of CID 176945054?
The IUPAC name of CID 176945054 (CID 176945054) is not available.
What is the SMILES notation for CID 176945054?
The canonical SMILES for CID 176945054 is NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCC[I-]1.
What is the InChIKey of CID 176945054?
The InChIKey is TYAWGPBIAHZBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2IN5O3S/c20-11-8-13(21)12(14(22)9-11)10-31-17-15(16(24)29)18(32-27-17)26-19(30)25-5-1-2-6-28-7-3-4-23-28/h8-9H,1-7,10H2,(H2,24,29)(H2,25,26,30)/q-1.
What are the key properties of CID 176945054?
CID 176945054 has a molecular weight of 645.29 g/mol, XLogP of 0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176945054 is sourced from PubChem (CID 176945054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).