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

C19H16F2N4O2S — CID 25012852

IUPACN-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(F)cc2F)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C19H16F2N4O2S/c20-14-3-4-16(15(21)8-14)27-10-17-24-25-19(28-17)23-18(26)12-1-2-13-9-22-6-5-11(13)7-12/h1-4,7-8,22H,5-6,9-10H2,(H,23,25,26)
InChIKeyJGDCKPPVEMOOCA-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.29
Rot. Bonds5

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

N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 25012852) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID25012852
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(F)cc2F)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C19H16F2N4O2S/c20-14-3-4-16(15(21)8-14)27-10-17-24-25-19(28-17)23-18(26)12-1-2-13-9-22-6-5-11(13)7-12/h1-4,7-8,22H,5-6,9-10H2,(H,23,25,26)
InChIKeyJGDCKPPVEMOOCA-UHFFFAOYSA-N
XLogP3.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763731
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25014380
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-(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
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25011866
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 3148817
5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
CID 25012853

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 25012852) is N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is O=C(Nc1nnc(COc2ccc(F)cc2F)s1)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is JGDCKPPVEMOOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c20-14-3-4-16(15(21)8-14)27-10-17-24-25-19(28-17)23-18(26)12-1-2-13-9-22-6-5-11(13)7-12/h1-4,7-8,22H,5-6,9-10H2,(H,23,25,26).
What are the key properties of N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 25012852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).