N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C23H17ClN8O2S — CID 46926065

About N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926065) has the molecular formula C23H17ClN8O2S and a molecular weight of 504.96 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 46926065
• Molecular Formula: C23H17ClN8O2S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.09
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
• InChI: InChI=1S/C23H17ClN8O2S/c1-11-17(20(33)30-23-28-14-7-3-5-9-16(14)35-23)19(18-12(24)10-25-32-18)29-21(26-11)31-22-27-13-6-2-4-8-15(13)34-22/h2-10,19H,1H3,(H,25,32)(H,28,30,33)(H2,26,27,29,31)
• InChIKey: WTBUFDUDNVJYEB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 46926065) is N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The InChIKey is WTBUFDUDNVJYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN8O2S/c1-11-17(20(33)30-23-28-14-7-3-5-9-16(14)35-23)19(18-12(24)10-25-32-18)29-21(26-11)31-22-27-13-6-2-4-8-15(13)34-22/h2-10,19H,1H3,(H,25,32)(H,28,30,33)(H2,26,27,29,31).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 504.96 g/mol, XLogP of 4.84, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).