2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone

C28H38N6O2S — CID 46202768

IUPAC2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C28H38N6O2S/c1-19(2)27-31-22(18-37-27)24(28(35)34-13-9-29-10-14-34)32-11-6-12-33(16-15-32)25-23-21(7-5-8-30-23)17-20(3)26(25)36-4/h5,7-8,17-19,24,29H,6,9-16H2,1-4H3
InChIKeyLLAXRCZWYGKBDZ-UHFFFAOYSA-N
MW522.72 g/mol
LogP3.82
Rot. Bonds6

About 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone

2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 46202768) has the molecular formula C28H38N6O2S and a molecular weight of 522.72 g/mol. Its IUPAC name is 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID46202768
Molecular FormulaC28H38N6O2S
Molecular Weight522.72 g/mol
Exact Mass522.28
IUPAC Name2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C28H38N6O2S/c1-19(2)27-31-22(18-37-27)24(28(35)34-13-9-29-10-14-34)32-11-6-12-33(16-15-32)25-23-21(7-5-8-30-23)17-20(3)26(25)36-4/h5,7-8,17-19,24,29H,6,9-16H2,1-4H3
InChIKeyLLAXRCZWYGKBDZ-UHFFFAOYSA-N
XLogP3.82
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone (CID 46202768) is 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone is COc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1.
What is the InChIKey of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is LLAXRCZWYGKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2S/c1-19(2)27-31-22(18-37-27)24(28(35)34-13-9-29-10-14-34)32-11-6-12-33(16-15-32)25-23-21(7-5-8-30-23)17-20(3)26(25)36-4/h5,7-8,17-19,24,29H,6,9-16H2,1-4H3.
What are the key properties of 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone?
2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 522.72 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 46202768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).