N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide

C20H19ClFN5OS — CID 145417842

IUPACN'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide
SMILESNCC(Cc1cccc(F)c1)/N=C(\N)c1cc2c(s1)C(=O)CCn1ncc(Cl)c1-2
InChIInChI=1S/C20H19ClFN5OS/c21-15-10-25-27-5-4-16(28)19-14(18(15)27)8-17(29-19)20(24)26-13(9-23)7-11-2-1-3-12(22)6-11/h1-3,6,8,10,13H,4-5,7,9,23H2,(H2,24,26)
InChIKeyNXSWDQUFOQLXMU-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.27
Rot. Bonds5

About N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide

N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide (PubChem CID 145417842) has the molecular formula C20H19ClFN5OS and a molecular weight of 431.92 g/mol. Its IUPAC name is N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide.

Molecular Properties

Compound NameN'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide
PubChem CID145417842
Molecular FormulaC20H19ClFN5OS
Molecular Weight431.92 g/mol
Exact Mass431.10
IUPAC NameN'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide
SMILESNCC(Cc1cccc(F)c1)/N=C(\N)c1cc2c(s1)C(=O)CCn1ncc(Cl)c1-2
InChIInChI=1S/C20H19ClFN5OS/c21-15-10-25-27-5-4-16(28)19-14(18(15)27)8-17(29-19)20(24)26-13(9-23)7-11-2-1-3-12(22)6-11/h1-3,6,8,10,13H,4-5,7,9,23H2,(H2,24,26)
InChIKeyNXSWDQUFOQLXMU-UHFFFAOYSA-N
XLogP3.27
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione
CID 158187474
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-fluoro-9-iodo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568060
(3R)-3-(aminomethyl)-1-(3-chloro-9,9-difluoro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-9-hydroxy-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one;(3R)-3-(aminomethyl)-4-(3,4-difluorophenyl)-1-(3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)butan-1-one;12-[(3R)-3-(aminomethyl)-4-(3-fluorophenyl)butanoyl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-9-one
CID 161037083
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
CID 46843056
N-[(2S)-4-amino-1-(3-fluorophenyl)butan-2-yl]-3-(trifluoromethyl)-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355488
3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one
CID 161037082
N-[1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-5-carboxamide
CID 75044673
3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138556405
12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile
CID 159601799
3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139344282
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)ethanol
CID 114643064
9,9-difluoro-3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;3-(3-fluorophenyl)-2-N-methylpropane-1,2-diamine
CID 145417785

Frequently Asked Questions

What is the IUPAC name of N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide?
The IUPAC name of N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide (CID 145417842) is N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide.
What is the SMILES notation for N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide?
The canonical SMILES for N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide is NCC(Cc1cccc(F)c1)/N=C(\N)c1cc2c(s1)C(=O)CCn1ncc(Cl)c1-2.
What is the InChIKey of N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide?
The InChIKey is NXSWDQUFOQLXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5OS/c21-15-10-25-27-5-4-16(28)19-14(18(15)27)8-17(29-19)20(24)26-13(9-23)7-11-2-1-3-12(22)6-11/h1-3,6,8,10,13H,4-5,7,9,23H2,(H2,24,26).
What are the key properties of N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide?
N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide has a molecular weight of 431.92 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide is sourced from PubChem (CID 145417842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).