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

C23H20N4OS — CID 25013821

IUPACN-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1nnc(Cc2cccc3ccccc23)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C23H20N4OS/c28-22(18-8-9-19-14-24-11-10-16(19)12-18)25-23-27-26-21(29-23)13-17-6-3-5-15-4-1-2-7-20(15)17/h1-9,12,24H,10-11,13-14H2,(H,25,27,28)
InChIKeyHDPAJRVOWBGXJB-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.18
Rot. Bonds4

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

N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 25013821) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID25013821
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1nnc(Cc2cccc3ccccc23)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C23H20N4OS/c28-22(18-8-9-19-14-24-11-10-16(19)12-18)25-23-27-26-21(29-23)13-17-6-3-5-15-4-1-2-7-20(15)17/h1-9,12,24H,10-11,13-14H2,(H,25,27,28)
InChIKeyHDPAJRVOWBGXJB-UHFFFAOYSA-N
XLogP4.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763771
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012038
N-[5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012041
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68764988
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763731
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]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25014380
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25011866
N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012852
N-[5-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 87645555
N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763325
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333

Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 25013821) is N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is O=C(Nc1nnc(Cc2cccc3ccccc23)s1)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is HDPAJRVOWBGXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-22(18-8-9-19-14-24-11-10-16(19)12-18)25-23-27-26-21(29-23)13-17-6-3-5-15-4-1-2-7-20(15)17/h1-9,12,24H,10-11,13-14H2,(H,25,27,28).
What are the key properties of N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 25013821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).