N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide

C27H25N5O2S — CID 56601141

IUPACN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5csnn5)cc4)c3)cc2C1
InChIInChI=1S/C27H25N5O2S/c1-32-12-11-19-9-10-24(14-23(19)16-32)29-27(34)22-4-2-3-18(13-22)15-28-26(33)21-7-5-20(6-8-21)25-17-35-31-30-25/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,28,33)(H,29,34)
InChIKeyHWCOKQRKZGYWIA-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.38
Rot. Bonds6

About N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide (PubChem CID 56601141) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide
PubChem CID56601141
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5csnn5)cc4)c3)cc2C1
InChIInChI=1S/C27H25N5O2S/c1-32-12-11-19-9-10-24(14-23(19)16-32)29-27(34)22-4-2-3-18(13-22)15-28-26(33)21-7-5-20(6-8-21)25-17-35-31-30-25/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,28,33)(H,29,34)
InChIKeyHWCOKQRKZGYWIA-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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide (CID 56601141) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5csnn5)cc4)c3)cc2C1.
What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is HWCOKQRKZGYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-32-12-11-19-9-10-24(14-23(19)16-32)29-27(34)22-4-2-3-18(13-22)15-28-26(33)21-7-5-20(6-8-21)25-17-35-31-30-25/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,28,33)(H,29,34).
What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide?
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide 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-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 56601141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).