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

C21H18ClFN4S — CID 140570159

IUPAC4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cc2ccc(Cl)cc2)c(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C21H18ClFN4S/c22-16-5-1-12(2-6-16)7-17(24)10-18-20(28-21(25)27-18)13-3-4-14-11-26-19(23)9-15(14)8-13/h1-6,8-9,11,17H,7,10,24H2,(H2,25,27)/t17-/m0/s1
InChIKeyRCUMDYBHIOOBOJ-KRWDZBQOSA-N
MW412.92 g/mol
LogP4.85
Rot. Bonds5

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

4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (PubChem CID 140570159) has the molecular formula C21H18ClFN4S and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
PubChem CID140570159
Molecular FormulaC21H18ClFN4S
Molecular Weight412.92 g/mol
Exact Mass412.09
IUPAC Name4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cc2ccc(Cl)cc2)c(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C21H18ClFN4S/c22-16-5-1-12(2-6-16)7-17(24)10-18-20(28-21(25)27-18)13-3-4-14-11-26-19(23)9-15(14)8-13/h1-6,8-9,11,17H,7,10,24H2,(H2,25,27)/t17-/m0/s1
InChIKeyRCUMDYBHIOOBOJ-KRWDZBQOSA-N
XLogP4.85
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
CID 140541796
4-[(2S)-2-amino-3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-5-(1H-indazol-5-yl)-1,3-thiazol-2-amine
CID 140541794
[2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
CID 87285965
[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
CID 76801252
(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403424
4-(2-methylpropyl)-5-naphthalen-2-yl-1,3-thiazol-2-amine
CID 167489817
(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403917
1-(4-chlorophenyl)-3-(4-fluoro-2-methylphenyl)propan-2-amine
CID 114347640
1-(4-chlorophenyl)-3-(2,6-difluorophenyl)propan-2-amine
CID 114931762
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
1-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)propan-2-amine
CID 103048411
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine
CID 75220094

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (CID 140570159) is 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is Nc1nc(C[C@@H](N)Cc2ccc(Cl)cc2)c(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The InChIKey is RCUMDYBHIOOBOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClFN4S/c22-16-5-1-12(2-6-16)7-17(24)10-18-20(28-21(25)27-18)13-3-4-14-11-26-19(23)9-15(14)8-13/h1-6,8-9,11,17H,7,10,24H2,(H2,25,27)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine has a molecular weight of 412.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 140570159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).