2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide

C30H33N5OS — CID 22601477

IUPAC2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1ccnc(C)c1C(=O)NCc1ccc(CN(CCc2cncs2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C30H33N5OS/c1-21-12-15-32-22(2)28(21)30(36)34-17-23-8-10-24(11-9-23)19-35(16-13-26-18-31-20-37-26)27-7-3-5-25-6-4-14-33-29(25)27/h4,6,8-12,14-15,18,20,27H,3,5,7,13,16-17,19H2,1-2H3,(H,34,36)
InChIKeyHBQLXRCWWRECGU-UHFFFAOYSA-N
MW511.70 g/mol
LogP5.60
Rot. Bonds9

About 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide

2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 22601477) has the molecular formula C30H33N5OS and a molecular weight of 511.70 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID22601477
Molecular FormulaC30H33N5OS
Molecular Weight511.70 g/mol
Exact Mass511.24
IUPAC Name2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1ccnc(C)c1C(=O)NCc1ccc(CN(CCc2cncs2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C30H33N5OS/c1-21-12-15-32-22(2)28(21)30(36)34-17-23-8-10-24(11-9-23)19-35(16-13-26-18-31-20-37-26)27-7-3-5-25-6-4-14-33-29(25)27/h4,6,8-12,14-15,18,20,27H,3,5,7,13,16-17,19H2,1-2H3,(H,34,36)
InChIKeyHBQLXRCWWRECGU-UHFFFAOYSA-N
XLogP5.60
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide (CID 22601477) is 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide is Cc1ccnc(C)c1C(=O)NCc1ccc(CN(CCc2cncs2)C2CCCc3cccnc32)cc1.
What is the InChIKey of 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is HBQLXRCWWRECGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5OS/c1-21-12-15-32-22(2)28(21)30(36)34-17-23-8-10-24(11-9-23)19-35(16-13-26-18-31-20-37-26)27-7-3-5-25-6-4-14-33-29(25)27/h4,6,8-12,14-15,18,20,27H,3,5,7,13,16-17,19H2,1-2H3,(H,34,36).
What are the key properties of 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide?
2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 511.70 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[2-(1,3-thiazol-5-yl)ethyl]amino]methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 22601477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).