1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide

C74H72N10O9S2 — CID 161104578

About 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide

1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 161104578) has the molecular formula C74H72N10O9S2 and a molecular weight of 1309.58 g/mol. Its IUPAC name is 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 161104578
• Molecular Formula: C74H72N10O9S2
• Molecular Weight: 1309.58 g/mol
• Exact Mass: 1308.49
• IUPAC Name: 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)C1.C=CC(=O)N1CCC[C@H]1Cc1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)s1.CC#CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
• InChI: InChI=1S/C26H26N4O3.2C24H23N3O3S/c1-2-6-24(31)29-15-13-19(14-16-29)17-30-18-23(26(27)32)25(28-30)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21;1-2-21(28)27-14-6-7-17(27)15-20-26-22(23(31-20)24(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18;1-2-20(28)27-14-6-7-17(15-27)24-26-21(22(31-24)23(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18/h3-5,7-12,18-19H,13-17H2,1H3,(H2,27,32);2*2-5,8-13,17H,1,6-7,14-15H2,(H2,25,29)/t;2*17-/m.01/s1
• InChIKey: UIWLOWCCGHYVKD-OVTOTUFESA-N
• XLogP: 12.72
• TPSA: 261.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.58
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide (CID 161104578) is 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)C1.C=CC(=O)N1CCC[C@H]1Cc1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)s1.CC#CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.

What is the InChIKey of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is UIWLOWCCGHYVKD-OVTOTUFESA-N. The full InChI is InChI=1S/C26H26N4O3.2C24H23N3O3S/c1-2-6-24(31)29-15-13-19(14-16-29)17-30-18-23(26(27)32)25(28-30)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21;1-2-21(28)27-14-6-7-17(27)15-20-26-22(23(31-20)24(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18;1-2-20(28)27-14-6-7-17(15-27)24-26-21(22(31-24)23(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18/h3-5,7-12,18-19H,13-17H2,1H3,(H2,27,32);2*2-5,8-13,17H,1,6-7,14-15H2,(H2,25,29)/t;2*17-/m.01/s1.

What are the key properties of 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide?

1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 1309.58 g/mol, XLogP of 12.72, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-but-2-ynoylpiperidin-4-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide;4-(4-phenoxyphenyl)-2-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 161104578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).