N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine

C17H14ClFN4OS2 — CID 145181904

IUPACN-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESFc1cc(Oc2cccc3c2CCNC3)c(Cl)cc1SNc1nncs1
InChIInChI=1S/C17H14ClFN4OS2/c18-12-6-16(26-23-17-22-21-9-25-17)13(19)7-15(12)24-14-3-1-2-10-8-20-5-4-11(10)14/h1-3,6-7,9,20H,4-5,8H2,(H,22,23)
InChIKeyZULUEKSLYWHSHY-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.89
Rot. Bonds5

About N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 145181904) has the molecular formula C17H14ClFN4OS2 and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID145181904
Molecular FormulaC17H14ClFN4OS2
Molecular Weight408.91 g/mol
Exact Mass408.03
IUPAC NameN-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESFc1cc(Oc2cccc3c2CCNC3)c(Cl)cc1SNc1nncs1
InChIInChI=1S/C17H14ClFN4OS2/c18-12-6-16(26-23-17-22-21-9-25-17)13(19)7-15(12)24-14-3-1-2-10-8-20-5-4-11(10)14/h1-3,6-7,9,20H,4-5,8H2,(H,22,23)
InChIKeyZULUEKSLYWHSHY-UHFFFAOYSA-N
XLogP4.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-8-ylmethoxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 145181835
N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602301
3-chloro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679333
5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 169116305
N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558127
5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 90762701
N-[5-chloro-4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602007
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558024
6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 53418628
ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 145285495
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 145181904) is N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine is Fc1cc(Oc2cccc3c2CCNC3)c(Cl)cc1SNc1nncs1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ZULUEKSLYWHSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS2/c18-12-6-16(26-23-17-22-21-9-25-17)13(19)7-15(12)24-14-3-1-2-10-8-20-5-4-11(10)14/h1-3,6-7,9,20H,4-5,8H2,(H,22,23).
What are the key properties of N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 408.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)phenyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 145181904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).