N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C17H19F3N4O6S — CID 166323132

IUPACN-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1onc(N)c1S(=O)(=O)NC(=O)c1ccc2c(c1)CCCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O4S.C2HF3O2/c1-9-13(14(16)18-23-9)24(21,22)19-15(20)11-4-5-12-8-17-6-2-3-10(12)7-11;3-2(4,5)1(6)7/h4-5,7,17H,2-3,6,8H2,1H3,(H2,16,18)(H,19,20);(H,6,7)
InChIKeyJDHFWVOEWRBUKQ-UHFFFAOYSA-N
MW464.42 g/mol
LogP1.35
Rot. Bonds3

About N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166323132) has the molecular formula C17H19F3N4O6S and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166323132
Molecular FormulaC17H19F3N4O6S
Molecular Weight464.42 g/mol
Exact Mass464.10
IUPAC NameN-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1onc(N)c1S(=O)(=O)NC(=O)c1ccc2c(c1)CCCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O4S.C2HF3O2/c1-9-13(14(16)18-23-9)24(21,22)19-15(20)11-4-5-12-8-17-6-2-3-10(12)7-11;3-2(4,5)1(6)7/h4-5,7,17H,2-3,6,8H2,1H3,(H2,16,18)(H,19,20);(H,6,7)
InChIKeyJDHFWVOEWRBUKQ-UHFFFAOYSA-N
XLogP1.35
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 86997801
N-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66898299
N-(5-ethylthiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carboxamide
CID 166342727
N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-1-(4-chlorobenzoyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166213060
N-(1-hydroxy-2-methylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489043
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
N-quinolin-8-ylsulfonyl-2,3-dihydro-1H-indole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 166323301
N-[1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide
CID 166295531
2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 67570146
N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methyl-4-propan-2-ylbenzamide
CID 130428220
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
N-(2-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489103

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 166323132) is N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1onc(N)c1S(=O)(=O)NC(=O)c1ccc2c(c1)CCCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JDHFWVOEWRBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S.C2HF3O2/c1-9-13(14(16)18-23-9)24(21,22)19-15(20)11-4-5-12-8-17-6-2-3-10(12)7-11;3-2(4,5)1(6)7/h4-5,7,17H,2-3,6,8H2,1H3,(H2,16,18)(H,19,20);(H,6,7).
What are the key properties of N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166323132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).