4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine

C23H21FN4O2S — CID 140570137

IUPAC4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cc2ccc3c(c2)OCCO3)c(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C23H21FN4O2S/c24-21-10-16-9-14(2-3-15(16)12-27-21)22-18(28-23(26)31-22)11-17(25)7-13-1-4-19-20(8-13)30-6-5-29-19/h1-4,8-10,12,17H,5-7,11,25H2,(H2,26,28)/t17-/m0/s1
InChIKeyDDTXXKUYSYDVPN-KRWDZBQOSA-N
MW436.51 g/mol
LogP3.96
Rot. Bonds5

About 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine

4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (PubChem CID 140570137) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
PubChem CID140570137
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cc2ccc3c(c2)OCCO3)c(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C23H21FN4O2S/c24-21-10-16-9-14(2-3-15(16)12-27-21)22-18(28-23(26)31-22)11-17(25)7-13-1-4-19-20(8-13)30-6-5-29-19/h1-4,8-10,12,17H,5-7,11,25H2,(H2,26,28)/t17-/m0/s1
InChIKeyDDTXXKUYSYDVPN-KRWDZBQOSA-N
XLogP3.96
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

[4-(3,4-Dimethoxyphenyl)-thiazol-2-yl]isoquinolin-3-yl-amine
CID 51002784
[4-(3,4-Dimethoxyphenyl)-thiazol-2-yl]-isoquinolin-3-yl-methyl-amine
CID 51002983
N-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-thiazolyl]-2-pyridinamine
CID 17492074
2-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 25175959
(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 57633957
3-(3-fluoro-4-methoxyphenyl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
CID 57634152
N-((S)-2-amino-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propyl)-5-(3-fluoroisoquinolin-6-yl)thiazol-2-amine
CID 58488226
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
CID 67448397
[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
CID 67448399
tert-Butyl ((2S)-2-((tert-butoxycarbonyl)amino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl)(5-(3-fluoro-6-isoquinolinyl)-1,3-thiazol-2-yl)carbamate
CID 68222916
tert-butyl N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamate
CID 70876799
1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 76571192

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (CID 140570137) is 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is Nc1nc(C[C@@H](N)Cc2ccc3c(c2)OCCO3)c(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The InChIKey is DDTXXKUYSYDVPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-21-10-16-9-14(2-3-15(16)12-27-21)22-18(28-23(26)31-22)11-17(25)7-13-1-4-19-20(8-13)30-6-5-29-19/h1-4,8-10,12,17H,5-7,11,25H2,(H2,26,28)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine has a molecular weight of 436.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 140570137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).