3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide

C18H14N6OS — CID 25138035

IUPAC3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C18H14N6OS/c19-17(25)11-2-1-3-12(8-11)23-18-20-7-6-16(24-18)22-13-4-5-14-15(9-13)26-10-21-14/h1-10H,(H2,19,25)(H2,20,22,23,24)
InChIKeyRPVNTDKGWIGHDN-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.67
Rot. Bonds5

About 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide

3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138035) has the molecular formula C18H14N6OS and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138035
Molecular FormulaC18H14N6OS
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C18H14N6OS/c19-17(25)11-2-1-3-12(8-11)23-18-20-7-6-16(24-18)22-13-4-5-14-15(9-13)26-10-21-14/h1-10H,(H2,19,25)(H2,20,22,23,24)
InChIKeyRPVNTDKGWIGHDN-UHFFFAOYSA-N
XLogP3.67
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide 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 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide (CID 25138035) is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1.
What is the InChIKey of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is RPVNTDKGWIGHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS/c19-17(25)11-2-1-3-12(8-11)23-18-20-7-6-16(24-18)22-13-4-5-14-15(9-13)26-10-21-14/h1-10H,(H2,19,25)(H2,20,22,23,24).
What are the key properties of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 362.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).