3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one

C28H36N6O2S — CID 46202433

IUPAC3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C3CC3)n2)CC1
InChIInChI=1S/C28H36N6O2S/c1-36-24-8-7-20-4-2-9-30-26(20)27(24)34-13-3-12-32(16-17-34)23(18-25(35)33-14-10-29-11-15-33)22-19-37-28(31-22)21-5-6-21/h2,4,7-9,19,21,23,29H,3,5-6,10-18H2,1H3
InChIKeyWCJYGUOVBFMWTJ-UHFFFAOYSA-N
MW520.70 g/mol
LogP3.65
Rot. Bonds7

About 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one

3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 46202433) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID46202433
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C3CC3)n2)CC1
InChIInChI=1S/C28H36N6O2S/c1-36-24-8-7-20-4-2-9-30-26(20)27(24)34-13-3-12-32(16-17-34)23(18-25(35)33-14-10-29-11-15-33)22-19-37-28(31-22)21-5-6-21/h2,4,7-9,19,21,23,29H,3,5-6,10-18H2,1H3
InChIKeyWCJYGUOVBFMWTJ-UHFFFAOYSA-N
XLogP3.65
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one (CID 46202433) is 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C3CC3)n2)CC1.
What is the InChIKey of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is WCJYGUOVBFMWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-36-24-8-7-20-4-2-9-30-26(20)27(24)34-13-3-12-32(16-17-34)23(18-25(35)33-14-10-29-11-15-33)22-19-37-28(31-22)21-5-6-21/h2,4,7-9,19,21,23,29H,3,5-6,10-18H2,1H3.
What are the key properties of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?
3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 520.70 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 46202433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).