N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide

C21H21N5OS2 — CID 30851582

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 30851582) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide
• PubChem CID: 30851582
• Molecular Formula: C21H21N5OS2
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide
• SMILES: CCn1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)n1
• InChI: InChI=1S/C21H21N5OS2/c1-3-26-11-9-15(24-26)19(27)23-21-18(13-8-10-25(2)12-17(13)29-21)20-22-14-6-4-5-7-16(14)28-20/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,23,27)
• InChIKey: CNTKSFYOJIIXEZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide (CID 30851582) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)n1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide?

The InChIKey is CNTKSFYOJIIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-3-26-11-9-15(24-26)19(27)23-21-18(13-8-10-25(2)12-17(13)29-21)20-22-14-6-4-5-7-16(14)28-20/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,23,27).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 30851582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).