N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine

C23H27FN6OS — CID 155030903

IUPACN-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine
SMILESC=N/C=C(/C1=CCN(SC2CC2)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2
InChIInChI=1S/C23H27FN6OS/c1-25-12-19(16-6-9-30(10-7-16)32-17-2-3-17)23-28-27-15-29(23)14-26-13-20-18-8-11-31-22(18)5-4-21(20)24/h4-6,12,15,17,26H,1-3,7-11,13-14H2/b19-12-
InChIKeyBMCHDAPRIFQDQI-UNOMPAQXSA-N
MW454.58 g/mol
LogP3.58
Rot. Bonds9

About N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine

N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine (PubChem CID 155030903) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine
PubChem CID155030903
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC NameN-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine
SMILESC=N/C=C(/C1=CCN(SC2CC2)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2
InChIInChI=1S/C23H27FN6OS/c1-25-12-19(16-6-9-30(10-7-16)32-17-2-3-17)23-28-27-15-29(23)14-26-13-20-18-8-11-31-22(18)5-4-21(20)24/h4-6,12,15,17,26H,1-3,7-11,13-14H2/b19-12-
InChIKeyBMCHDAPRIFQDQI-UNOMPAQXSA-N
XLogP3.58
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine with MolForge

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Related Compounds

(Z)-3-[(Z)-2-[amino(methyl)amino]-1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1,2,4-triazol-3-yl]ethenyl]-N-propylpent-3-en-2-imine
CID 137446313
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
CID 138515956
tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
CID 138516366
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
CID 138516367
8-(1-ethylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 155030890
(2E,4Z)-3-[2-(dimethylamino)ethyl]-4-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-5-(methylideneamino)penta-2,4-dienal
CID 155030892
4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 155030904
cyclopropyl-[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 155030905
methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155030906
8-(1-cyclopropylsulfinyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 155030909
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-N-[[3-[(Z)-1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]methanamine
CID 155030940
[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 155030949

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine?
The IUPAC name of N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine (CID 155030903) is N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine.
What is the SMILES notation for N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine?
The canonical SMILES for N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine is C=N/C=C(/C1=CCN(SC2CC2)CC1)c1nncn1CNCc1c(F)ccc2c1CCO2.
What is the InChIKey of N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine?
The InChIKey is BMCHDAPRIFQDQI-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-25-12-19(16-6-9-30(10-7-16)32-17-2-3-17)23-28-27-15-29(23)14-26-13-20-18-8-11-31-22(18)5-4-21(20)24/h4-6,12,15,17,26H,1-3,7-11,13-14H2/b19-12-.
What are the key properties of N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine?
N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine has a molecular weight of 454.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(Z)-1-(1-cyclopropylsulfanyl-3,6-dihydro-2H-pyridin-4-yl)-2-(methylideneamino)ethenyl]-1,2,4-triazol-4-yl]methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methanamine is sourced from PubChem (CID 155030903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).