4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide

C28H27N5O2S — CID 56599961

IUPAC4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C28H27N5O2S/c1-18-25(36-28(31-18)21-8-11-29-12-9-21)27(35)30-16-19-4-3-5-22(14-19)26(34)32-24-7-6-20-10-13-33(2)17-23(20)15-24/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,30,35)(H,32,34)
InChIKeyKWVVEWJANINBMW-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.68
Rot. Bonds6

About 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 56599961) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID56599961
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C28H27N5O2S/c1-18-25(36-28(31-18)21-8-11-29-12-9-21)27(35)30-16-19-4-3-5-22(14-19)26(34)32-24-7-6-20-10-13-33(2)17-23(20)15-24/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,30,35)(H,32,34)
InChIKeyKWVVEWJANINBMW-UHFFFAOYSA-N
XLogP4.68
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide (CID 56599961) is 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.
What is the InChIKey of 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is KWVVEWJANINBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-25(36-28(31-18)21-8-11-29-12-9-21)27(35)30-16-19-4-3-5-22(14-19)26(34)32-24-7-6-20-10-13-33(2)17-23(20)15-24/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,30,35)(H,32,34).
What are the key properties of 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56599961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).