bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)

C86H88N28O12S4 — CID 167610079

About bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)

bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) (PubChem CID 167610079) has the molecular formula C86H88N28O12S4 and a molecular weight of 1834.10 g/mol. Its IUPAC name is bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide).

Molecular Properties

• Compound Name: bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
• PubChem CID: 167610079
• Molecular Formula: C86H88N28O12S4
• Molecular Weight: 1834.10 g/mol
• Exact Mass: 1832.60
• IUPAC Name: bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.O=C(Nc1cn(C2CCC(O)CC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC(O)CC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO
• InChI: InChI=1S/4C21H21N7O2S.2CH2O2/c2*1-2-30-15-7-14(8-15)28-11-17(19(27-28)16-5-3-4-6-22-16)25-20(29)18-12-31-21(26-18)13-9-23-24-10-13;2*29-15-6-4-14(5-7-15)28-11-17(19(27-28)16-3-1-2-8-22-16)25-20(30)18-12-31-21(26-18)13-9-23-24-10-13;2*2-1-3/h2*3-6,9-12,14-15H,2,7-8H2,1H3,(H,23,24)(H,25,29);2*1-3,8-12,14-15,29H,4-7H2,(H,23,24)(H,25,30);2*1H,(H,2,3)
• InChIKey: KXNVUUDIKOVOTO-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 539.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.10
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?

The IUPAC name of bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) (CID 167610079) is bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide).

What is the SMILES notation for bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?

The canonical SMILES for bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) is CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.O=C(Nc1cn(C2CCC(O)CC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC(O)CC2)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.O=CO.O=CO.

What is the InChIKey of bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?

The InChIKey is KXNVUUDIKOVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H21N7O2S.2CH2O2/c2*1-2-30-15-7-14(8-15)28-11-17(19(27-28)16-5-3-4-6-22-16)25-20(29)18-12-31-21(26-18)13-9-23-24-10-13;2*29-15-6-4-14(5-7-15)28-11-17(19(27-28)16-3-1-2-8-22-16)25-20(30)18-12-31-21(26-18)13-9-23-24-10-13;2*2-1-3/h2*3-6,9-12,14-15H,2,7-8H2,1H3,(H,23,24)(H,25,29);2*1-3,8-12,14-15,29H,4-7H2,(H,23,24)(H,25,30);2*1H,(H,2,3).

What are the key properties of bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide)?

bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) has a molecular weight of 1834.10 g/mol, XLogP of 14.01, 24 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid;bis(N-[1-(4-hydroxycyclohexyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide) is sourced from PubChem (CID 167610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).