2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C30H28N6O2S — CID 164829043

IUPAC2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C30H28N6O2S/c1-34-14-16-35(17-15-34)24-10-7-21(8-11-24)23-9-12-26-25(19-23)29(38)36(20-32-26)27(22-5-3-2-4-6-22)28(37)33-30-31-13-18-39-30/h2-13,18-20,27H,14-17H2,1H3,(H,31,33,37)
InChIKeyRCQUCWWKJWPZAY-UHFFFAOYSA-N
MW536.66 g/mol
LogP4.50
Rot. Bonds6

About 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164829043) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164829043
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C30H28N6O2S/c1-34-14-16-35(17-15-34)24-10-7-21(8-11-24)23-9-12-26-25(19-23)29(38)36(20-32-26)27(22-5-3-2-4-6-22)28(37)33-30-31-13-18-39-30/h2-13,18-20,27H,14-17H2,1H3,(H,31,33,37)
InChIKeyRCQUCWWKJWPZAY-UHFFFAOYSA-N
XLogP4.50
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164829043) is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1.
What is the InChIKey of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RCQUCWWKJWPZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-34-14-16-35(17-15-34)24-10-7-21(8-11-24)23-9-12-26-25(19-23)29(38)36(20-32-26)27(22-5-3-2-4-6-22)28(37)33-30-31-13-18-39-30/h2-13,18-20,27H,14-17H2,1H3,(H,31,33,37).
What are the key properties of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 536.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164829043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).