[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C26H31N7O3S2 — CID 144814489

About [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 144814489) has the molecular formula C26H31N7O3S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 144814489
• Molecular Formula: C26H31N7O3S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.19
• IUPAC Name: [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CN(C(=O)N4CCC(O)CC4)C5)cn3)n2)s1
• InChI: InChI=1S/C26H31N7O3S2/c1-15-23(38-16(2)28-15)21-14-37-25(29-21)30-22-6-3-17(11-27-22)24(35)33-18-4-5-19(33)13-32(12-18)26(36)31-9-7-20(34)8-10-31/h3,6,11,14,18-20,34H,4-5,7-10,12-13H2,1-2H3,(H,27,29,30)/t18-,19+
• InChIKey: SLGJSWFCIWVBIP-KDURUIRLSA-N
• XLogP: 3.89
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 144814489) is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CN(C(=O)N4CCC(O)CC4)C5)cn3)n2)s1.

What is the InChIKey of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is SLGJSWFCIWVBIP-KDURUIRLSA-N. The full InChI is InChI=1S/C26H31N7O3S2/c1-15-23(38-16(2)28-15)21-14-37-25(29-21)30-22-6-3-17(11-27-22)24(35)33-18-4-5-19(33)13-32(12-18)26(36)31-9-7-20(34)8-10-31/h3,6,11,14,18-20,34H,4-5,7-10,12-13H2,1-2H3,(H,27,29,30)/t18-,19+.

What are the key properties of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 553.71 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 144814489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).