CID 118687985

C19H28BrFN5O3S- — CID 118687985

IUPAC—
SMILESCN1CCCC/N=[S-](=O)\C[C@@](C)(c2nc(Br)ccc2F)/N=C\1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrFN5O3S/c1-18(2,3)29-17(27)24-16-25-19(4,15-13(21)8-9-14(20)23-15)12-30(28)22-10-6-7-11-26(16)5/h8-9H,6-7,10-12H2,1-5H3,(H,24,25,27)/q-1/t19-/m0/s1
InChIKeyLPHKIDUTLKKXMA-IBGZPJMESA-N
MW505.43 g/mol
LogP3.95
Rot. Bonds1

About CID 118687985

CID 118687985 (PubChem CID 118687985) has the molecular formula C19H28BrFN5O3S- and a molecular weight of 505.43 g/mol.

Molecular Properties

Compound NameCID 118687985
PubChem CID118687985
Molecular FormulaC19H28BrFN5O3S-
Molecular Weight505.43 g/mol
Exact Mass504.11
IUPAC Name—
SMILESCN1CCCC/N=[S-](=O)\C[C@@](C)(c2nc(Br)ccc2F)/N=C\1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrFN5O3S/c1-18(2,3)29-17(27)24-16-25-19(4,15-13(21)8-9-14(20)23-15)12-30(28)22-10-6-7-11-26(16)5/h8-9H,6-7,10-12H2,1-5H3,(H,24,25,27)/q-1/t19-/m0/s1
InChIKeyLPHKIDUTLKKXMA-IBGZPJMESA-N
XLogP3.95
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate
CID 118687982
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(1S,10S)-10-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]carbamate
CID 146260638
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 135124661
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate
CID 137446757
5-[2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorothiophene-2-carboxylic acid
CID 123724736
tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate
CID 165000167
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 145323244

Frequently Asked Questions

What is the IUPAC name of CID 118687985?
The IUPAC name of CID 118687985 (CID 118687985) is not available.
What is the SMILES notation for CID 118687985?
The canonical SMILES for CID 118687985 is CN1CCCC/N=[S-](=O)\C[C@@](C)(c2nc(Br)ccc2F)/N=C\1NC(=O)OC(C)(C)C.
What is the InChIKey of CID 118687985?
The InChIKey is LPHKIDUTLKKXMA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28BrFN5O3S/c1-18(2,3)29-17(27)24-16-25-19(4,15-13(21)8-9-14(20)23-15)12-30(28)22-10-6-7-11-26(16)5/h8-9H,6-7,10-12H2,1-5H3,(H,24,25,27)/q-1/t19-/m0/s1.
What are the key properties of CID 118687985?
CID 118687985 has a molecular weight of 505.43 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118687985 is sourced from PubChem (CID 118687985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).