N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C29H37N7O2S — CID 59255600

About N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255600) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 59255600
• Molecular Formula: C29H37N7O2S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N3CCC(N(C)C)CC3)CC1)CC2
• InChI: InChI=1S/C29H37N7O2S/c1-18(37)31-29-32-24-11-10-23-25(20-5-4-14-30-17-20)33-36(26(23)27(24)39-29)22-8-6-19(7-9-22)28(38)35-15-12-21(13-16-35)34(2)3/h4-5,14,17,19,21-22H,6-13,15-16H2,1-3H3,(H,31,32,37)
• InChIKey: SGVOHSYTUTZDDY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255600) is N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

What is the SMILES notation for N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N3CCC(N(C)C)CC3)CC1)CC2.

What is the InChIKey of N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is SGVOHSYTUTZDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-18(37)31-29-32-24-11-10-23-25(20-5-4-14-30-17-20)33-36(26(23)27(24)39-29)22-8-6-19(7-9-22)28(38)35-15-12-21(13-16-35)34(2)3/h4-5,14,17,19,21-22H,6-13,15-16H2,1-3H3,(H,31,32,37).

What are the key properties of N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 547.73 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[4-(dimethylamino)piperidine-1-carbonyl]cyclohexyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).