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

C21H18N4OS — CID 44544991

IUPACN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESN#Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)CCNC4)s2)cc1
InChIInChI=1S/C21H18N4OS/c22-11-15-3-1-14(2-4-15)9-19-13-24-21(27-19)25-20(26)17-5-6-18-12-23-8-7-16(18)10-17/h1-6,10,13,23H,7-9,12H2,(H,24,25,26)
InChIKeyNBZKNOQRMNWRLK-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.50
Rot. Bonds4

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

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 44544991) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID44544991
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESN#Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)CCNC4)s2)cc1
InChIInChI=1S/C21H18N4OS/c22-11-15-3-1-14(2-4-15)9-19-13-24-21(27-19)25-20(26)17-5-6-18-12-23-8-7-16(18)10-17/h1-6,10,13,23H,7-9,12H2,(H,24,25,26)
InChIKeyNBZKNOQRMNWRLK-UHFFFAOYSA-N
XLogP3.50
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 78886729
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 86920236
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 86920266
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-4-[ethyl(methyl)amino]benzamide
CID 86850729
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-6-ethoxypyridine-3-carboxamide
CID 78886727
N-[3-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 78894993
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 155153155
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
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 44544991) is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is N#Cc1ccc(Cc2cnc(NC(=O)c3ccc4c(c3)CCNC4)s2)cc1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is NBZKNOQRMNWRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c22-11-15-3-1-14(2-4-15)9-19-13-24-21(27-19)25-20(26)17-5-6-18-12-23-8-7-16(18)10-17/h1-6,10,13,23H,7-9,12H2,(H,24,25,26).
What are the key properties of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 44544991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).