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

C27H33N3O2S2 — CID 43950773

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

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide (PubChem CID 43950773) has the molecular formula C27H33N3O2S2 and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide
• PubChem CID: 43950773
• Molecular Formula: C27H33N3O2S2
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)CC1
• InChI: InChI=1S/C27H33N3O2S2/c1-3-4-7-18-10-12-19(13-11-18)25(32)29-27-24(26-28-21-8-5-6-9-22(21)33-26)20-14-15-30(17(2)31)16-23(20)34-27/h5-6,8-9,18-19H,3-4,7,10-16H2,1-2H3,(H,29,32)
• InChIKey: OXTDCYGJZVGZGF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide (CID 43950773) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide.

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

The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)=O)C3)CC1.

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

The InChIKey is OXTDCYGJZVGZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S2/c1-3-4-7-18-10-12-19(13-11-18)25(32)29-27-24(26-28-21-8-5-6-9-22(21)33-26)20-14-15-30(17(2)31)16-23(20)34-27/h5-6,8-9,18-19H,3-4,7,10-16H2,1-2H3,(H,29,32).

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

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide has a molecular weight of 495.71 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 43950773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).