4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine

C24H21N5S2 — CID 2796173

IUPAC4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CCCN(c5nc6ccccc6s5)CC4)c23)cc1
InChIInChI=1S/C24H21N5S2/c1-2-7-17(8-3-1)18-15-30-23-21(18)22(25-16-26-23)28-11-6-12-29(14-13-28)24-27-19-9-4-5-10-20(19)31-24/h1-5,7-10,15-16H,6,11-14H2
InChIKeyFQXWLZJLGLCTDI-UHFFFAOYSA-N
MW443.60 g/mol
LogP5.68
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine

4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 2796173) has the molecular formula C24H21N5S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID2796173
Molecular FormulaC24H21N5S2
Molecular Weight443.60 g/mol
Exact Mass443.12
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CCCN(c5nc6ccccc6s5)CC4)c23)cc1
InChIInChI=1S/C24H21N5S2/c1-2-7-17(8-3-1)18-15-30-23-21(18)22(25-16-26-23)28-11-6-12-29(14-13-28)24-27-19-9-4-5-10-20(19)31-24/h1-5,7-10,15-16H,6,11-14H2
InChIKeyFQXWLZJLGLCTDI-UHFFFAOYSA-N
XLogP5.68
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine (CID 2796173) is 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine is c1ccc(-c2csc3ncnc(N4CCCN(c5nc6ccccc6s5)CC4)c23)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is FQXWLZJLGLCTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S2/c1-2-7-17(8-3-1)18-15-30-23-21(18)22(25-16-26-23)28-11-6-12-29(14-13-28)24-27-19-9-4-5-10-20(19)31-24/h1-5,7-10,15-16H,6,11-14H2.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 443.60 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2796173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).