N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide

C14H19FN4O2S — CID 144870304

IUPACN-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide
SMILESCN1CC(c2cc(NC=O)ccc2F)N=C(N)C(C)(C)S1=O
InChIInChI=1S/C14H19FN4O2S/c1-14(2)13(16)18-12(7-19(3)22(14)21)10-6-9(17-8-20)4-5-11(10)15/h4-6,8,12H,7H2,1-3H3,(H2,16,18)(H,17,20)
InChIKeyAJBVAZUPCOMTPS-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.18
Rot. Bonds3

About N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide

N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide (PubChem CID 144870304) has the molecular formula C14H19FN4O2S and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide.

Molecular Properties

Compound NameN-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide
PubChem CID144870304
Molecular FormulaC14H19FN4O2S
Molecular Weight326.40 g/mol
Exact Mass326.12
IUPAC NameN-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide
SMILESCN1CC(c2cc(NC=O)ccc2F)N=C(N)C(C)(C)S1=O
InChIInChI=1S/C14H19FN4O2S/c1-14(2)13(16)18-12(7-19(3)22(14)21)10-6-9(17-8-20)4-5-11(10)15/h4-6,8,12H,7H2,1-3H3,(H2,16,18)(H,17,20)
InChIKeyAJBVAZUPCOMTPS-UHFFFAOYSA-N
XLogP1.18
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-amino-1-oxo-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
CID 130282834
N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
CID 130283816
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide
CID 126633533
3-(5-amino-2-fluorophenyl)-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-5-amine;ethane;methoxymethane
CID 144606503
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 146531534
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155543145
3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-imidazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-5-amine
CID 135143218
N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144538900
N-(3-bromo-4-fluorophenyl)formamide;fluorobenzene;2-methyl-1,2,6-thiadiazinane 1-oxide
CID 142420276
N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 126591031
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 126633940

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide?
The IUPAC name of N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide (CID 144870304) is N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide.
What is the SMILES notation for N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide?
The canonical SMILES for N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide is CN1CC(c2cc(NC=O)ccc2F)N=C(N)C(C)(C)S1=O.
What is the InChIKey of N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide?
The InChIKey is AJBVAZUPCOMTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2S/c1-14(2)13(16)18-12(7-19(3)22(14)21)10-6-9(17-8-20)4-5-11(10)15/h4-6,8,12H,7H2,1-3H3,(H2,16,18)(H,17,20).
What are the key properties of N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide?
N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide has a molecular weight of 326.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-2,7,7-trimethyl-1-oxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]formamide is sourced from PubChem (CID 144870304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).