(4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone

C31H33N5OS — CID 57400481

IUPAC(4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(C(=C3CCN(Cc4cscn4)CC3)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C31H33N5OS/c1-34-16-18-36(19-17-34)31(37)26-9-7-23(8-10-26)29(28-6-2-4-25-5-3-13-32-30(25)28)24-11-14-35(15-12-24)20-27-21-38-22-33-27/h2-10,13,21-22H,11-12,14-20H2,1H3
InChIKeyWZEKVKYZWVQTGZ-UHFFFAOYSA-N
MW523.71 g/mol
LogP5.18
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone (PubChem CID 57400481) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
PubChem CID57400481
Molecular FormulaC31H33N5OS
Molecular Weight523.71 g/mol
Exact Mass523.24
IUPAC Name(4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(C(=C3CCN(Cc4cscn4)CC3)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C31H33N5OS/c1-34-16-18-36(19-17-34)31(37)26-9-7-23(8-10-26)29(28-6-2-4-25-5-3-13-32-30(25)28)24-11-14-35(15-12-24)20-27-21-38-22-33-27/h2-10,13,21-22H,11-12,14-20H2,1H3
InChIKeyWZEKVKYZWVQTGZ-UHFFFAOYSA-N
XLogP5.18
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone (CID 57400481) is (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone is CN1CCN(C(=O)c2ccc(C(=C3CCN(Cc4cscn4)CC3)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The InChIKey is WZEKVKYZWVQTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-34-16-18-36(19-17-34)31(37)26-9-7-23(8-10-26)29(28-6-2-4-25-5-3-13-32-30(25)28)24-11-14-35(15-12-24)20-27-21-38-22-33-27/h2-10,13,21-22H,11-12,14-20H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone has a molecular weight of 523.71 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone is sourced from PubChem (CID 57400481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).