1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine

C21H20ClF3N4S — CID 90959975

IUPAC1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESNC(CNc1nc(C(F)(F)F)c(-c2ccc3cnccc3c2)s1)=C1CCC(Cl)CC1
InChIInChI=1S/C21H20ClF3N4S/c22-16-5-3-12(4-6-16)17(26)11-28-20-29-19(21(23,24)25)18(30-20)14-1-2-15-10-27-8-7-13(15)9-14/h1-2,7-10,16H,3-6,11,26H2,(H,28,29)/b17-12-
InChIKeyKCMNAGROCCEFRC-ATVHPVEESA-N
MW452.93 g/mol
LogP6.18
Rot. Bonds4

About 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine

1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine (PubChem CID 90959975) has the molecular formula C21H20ClF3N4S and a molecular weight of 452.93 g/mol. Its IUPAC name is 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine
PubChem CID90959975
Molecular FormulaC21H20ClF3N4S
Molecular Weight452.93 g/mol
Exact Mass452.10
IUPAC Name1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESNC(CNc1nc(C(F)(F)F)c(-c2ccc3cnccc3c2)s1)=C1CCC(Cl)CC1
InChIInChI=1S/C21H20ClF3N4S/c22-16-5-3-12(4-6-16)17(26)11-28-20-29-19(21(23,24)25)18(30-20)14-1-2-15-10-27-8-7-13(15)9-14/h1-2,7-10,16H,3-6,11,26H2,(H,28,29)/b17-12-
InChIKeyKCMNAGROCCEFRC-ATVHPVEESA-N
XLogP6.18
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine (CID 90959975) is 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine is NC(CNc1nc(C(F)(F)F)c(-c2ccc3cnccc3c2)s1)=C1CCC(Cl)CC1.
What is the InChIKey of 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine?
The InChIKey is KCMNAGROCCEFRC-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20ClF3N4S/c22-16-5-3-12(4-6-16)17(26)11-28-20-29-19(21(23,24)25)18(30-20)14-1-2-15-10-27-8-7-13(15)9-14/h1-2,7-10,16H,3-6,11,26H2,(H,28,29)/b17-12-.
What are the key properties of 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine?
1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine has a molecular weight of 452.93 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorocyclohexylidene)-N'-[5-isoquinolin-6-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 90959975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).