2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride

C28H28ClN5OS — CID 42917017

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride
SMILESCN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1.Cl
InChIInChI=1S/C28H27N5OS.ClH/c1-31-12-14-32(15-13-31)17-26-29-24-9-5-4-8-23(24)28(34)33(26)18-27-30-25(19-35-27)22-11-10-20-6-2-3-7-21(20)16-22;/h2-11,16,19H,12-15,17-18H2,1H3;1H
InChIKeyWYGZPXJYEVPPBG-UHFFFAOYSA-N
MW518.09 g/mol
LogP4.89
Rot. Bonds5

About 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride

2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride (PubChem CID 42917017) has the molecular formula C28H28ClN5OS and a molecular weight of 518.09 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride
PubChem CID42917017
Molecular FormulaC28H28ClN5OS
Molecular Weight518.09 g/mol
Exact Mass517.17
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride
SMILESCN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1.Cl
InChIInChI=1S/C28H27N5OS.ClH/c1-31-12-14-32(15-13-31)17-26-29-24-9-5-4-8-23(24)28(34)33(26)18-27-30-25(19-35-27)22-11-10-20-6-2-3-7-21(20)16-22;/h2-11,16,19H,12-15,17-18H2,1H3;1H
InChIKeyWYGZPXJYEVPPBG-UHFFFAOYSA-N
XLogP4.89
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.09
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride (CID 42917017) is 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride is CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1.Cl.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride?
The InChIKey is WYGZPXJYEVPPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS.ClH/c1-31-12-14-32(15-13-31)17-26-29-24-9-5-4-8-23(24)28(34)33(26)18-27-30-25(19-35-27)22-11-10-20-6-2-3-7-21(20)16-22;/h2-11,16,19H,12-15,17-18H2,1H3;1H.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride?
2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride has a molecular weight of 518.09 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methyl]quinazolin-4-one;hydrochloride is sourced from PubChem (CID 42917017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).