N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

C19H17FN4O2S — CID 25014380

IUPACN-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(F)cc2)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C19H17FN4O2S/c20-15-3-5-16(6-4-15)26-11-17-23-24-19(27-17)22-18(25)13-1-2-14-10-21-8-7-12(14)9-13/h1-6,9,21H,7-8,10-11H2,(H,22,24,25)
InChIKeyPYERELOPTSGSST-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.15
Rot. Bonds5

About N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 25014380) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID25014380
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC NameN-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(F)cc2)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C19H17FN4O2S/c20-15-3-5-16(6-4-15)26-11-17-23-24-19(27-17)22-18(25)13-1-2-14-10-21-8-7-12(14)9-13/h1-6,9,21H,7-8,10-11H2,(H,22,24,25)
InChIKeyPYERELOPTSGSST-UHFFFAOYSA-N
XLogP3.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide with MolForge

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Related Compounds

N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012852
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763731
N-[5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012041
N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763325
N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68768174
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012038
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68764988
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763771
N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25013821
3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3821853
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 25014380) is N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is PYERELOPTSGSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c20-15-3-5-16(6-4-15)26-11-17-23-24-19(27-17)22-18(25)13-1-2-14-10-21-8-7-12(14)9-13/h1-6,9,21H,7-8,10-11H2,(H,22,24,25).
What are the key properties of N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 25014380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).