N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C27H25N5O2S — CID 56601143

IUPACN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)cc2C1
InChIInChI=1S/C27H25N5O2S/c1-32-11-9-19-7-8-23(13-22(19)16-32)30-25(33)20-5-2-4-18(12-20)14-29-26(34)24-17-35-27(31-24)21-6-3-10-28-15-21/h2-8,10,12-13,15,17H,9,11,14,16H2,1H3,(H,29,34)(H,30,33)
InChIKeyUNIBCIFGYIERHY-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.38
Rot. Bonds6

About N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 56601143) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID56601143
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC NameN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)cc2C1
InChIInChI=1S/C27H25N5O2S/c1-32-11-9-19-7-8-23(13-22(19)16-32)30-25(33)20-5-2-4-18(12-20)14-29-26(34)24-17-35-27(31-24)21-6-3-10-28-15-21/h2-8,10,12-13,15,17H,9,11,14,16H2,1H3,(H,29,34)(H,30,33)
InChIKeyUNIBCIFGYIERHY-UHFFFAOYSA-N
XLogP4.38
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190879
4-methoxy-3-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190836
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1-methylpyridin-1-ium-3-yl)-4H-pyrazole-3-carboxamide
CID 123480597
2-(3-chlorophenyl)-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 55978480
2-[4-(pyridine-3-carbonylamino)phenyl]-1,3-thiazole-4-carboxylic acid
CID 39163969
N-[(2-methylphenyl)methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110647947
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide
CID 123579063
N-(3-chloro-4-morpholin-4-ylphenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 3861858
N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 55893140
N-[[3-[[2-(iodomethyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 163557906
3-methyl-N-[2-oxo-2-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]ethyl]benzamide
CID 4584985
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 56601143) is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4csc(-c5cccnc5)n4)c3)cc2C1.
What is the InChIKey of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is UNIBCIFGYIERHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-32-11-9-19-7-8-23(13-22(19)16-32)30-25(33)20-5-2-4-18(12-20)14-29-26(34)24-17-35-27(31-24)21-6-3-10-28-15-21/h2-8,10,12-13,15,17H,9,11,14,16H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56601143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).