2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide

C20H17N5O2S — CID 1088053

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C20H17N5O2S/c1-12-13(18(26)23-14-7-3-5-9-16(14)27-2)11-21-19(22-12)25-20-24-15-8-4-6-10-17(15)28-20/h3-11H,1-2H3,(H,23,26)(H,21,22,24,25)
InChIKeyALALQULINJGFPP-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.40
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide

2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 1088053) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID1088053
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1cnc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C20H17N5O2S/c1-12-13(18(26)23-14-7-3-5-9-16(14)27-2)11-21-19(22-12)25-20-24-15-8-4-6-10-17(15)28-20/h3-11H,1-2H3,(H,23,26)(H,21,22,24,25)
InChIKeyALALQULINJGFPP-UHFFFAOYSA-N
XLogP4.40
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide 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 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide (CID 1088053) is 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is COc1ccccc1NC(=O)c1cnc(Nc2nc3ccccc3s2)nc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is ALALQULINJGFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-12-13(18(26)23-14-7-3-5-9-16(14)27-2)11-21-19(22-12)25-20-24-15-8-4-6-10-17(15)28-20/h3-11H,1-2H3,(H,23,26)(H,21,22,24,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide?
2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 1088053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).