4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline

C29H26N4S — CID 91964409

IUPAC4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
SMILESc1ccc(C(c2ccccc2)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C29H26N4S/c1-3-10-22(11-4-1)27(23-12-5-2-6-13-23)32-17-19-33(20-18-32)29-24-14-7-8-15-25(24)30-28(31-29)26-16-9-21-34-26/h1-16,21,27H,17-20H2
InChIKeyWLGLTIMVDDODHE-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.27
Rot. Bonds5

About 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline

4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline (PubChem CID 91964409) has the molecular formula C29H26N4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
PubChem CID91964409
Molecular FormulaC29H26N4S
Molecular Weight462.62 g/mol
Exact Mass462.19
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
SMILESc1ccc(C(c2ccccc2)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C29H26N4S/c1-3-10-22(11-4-1)27(23-12-5-2-6-13-23)32-17-19-33(20-18-32)29-24-14-7-8-15-25(24)30-28(31-29)26-16-9-21-34-26/h1-16,21,27H,17-20H2
InChIKeyWLGLTIMVDDODHE-UHFFFAOYSA-N
XLogP6.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline (CID 91964409) is 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline is c1ccc(C(c2ccccc2)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline?
The InChIKey is WLGLTIMVDDODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4S/c1-3-10-22(11-4-1)27(23-12-5-2-6-13-23)32-17-19-33(20-18-32)29-24-14-7-8-15-25(24)30-28(31-29)26-16-9-21-34-26/h1-16,21,27H,17-20H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline?
4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline has a molecular weight of 462.62 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline is sourced from PubChem (CID 91964409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).