3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride

C44H47ClN14O6S2 — CID 167628736

About 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride

3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride (PubChem CID 167628736) has the molecular formula C44H47ClN14O6S2 and a molecular weight of 967.54 g/mol. Its IUPAC name is 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride
• PubChem CID: 167628736
• Molecular Formula: C44H47ClN14O6S2
• Molecular Weight: 967.54 g/mol
• Exact Mass: 966.29
• IUPAC Name: 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c(C(N)=O)n1N.NC(=O)c1c(-c2ccc(C(=O)Nc3nccs3)cc2)nc([C@@H]2CCCCN2)n1N
• InChI: InChI=1S/C22H23N7O3S.C19H21N7O2S.C3H3ClO/c1-2-16(30)28-11-4-3-5-15(28)20-26-17(18(19(23)31)29(20)24)13-6-8-14(9-7-13)21(32)27-22-25-10-12-33-22;20-16(27)15-14(24-17(26(15)21)13-3-1-2-8-22-13)11-4-6-12(7-5-11)18(28)25-19-23-9-10-29-19;1-2-3(4)5/h2,6-10,12,15H,1,3-5,11,24H2,(H2,23,31)(H,25,27,32);4-7,9-10,13,22H,1-3,8,21H2,(H2,20,27)(H,23,25,28);2H,1H2/t15-;13-;/m00./s1
• InChIKey: NMFVGZKSDABBOK-XCRQIHEVSA-N
• XLogP: 5.14
• TPSA: 307.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	967.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride?

The IUPAC name of 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride (CID 167628736) is 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride.

What is the SMILES notation for 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride?

The canonical SMILES for 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c(C(N)=O)n1N.NC(=O)c1c(-c2ccc(C(=O)Nc3nccs3)cc2)nc([C@@H]2CCCCN2)n1N.

What is the InChIKey of 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride?

The InChIKey is NMFVGZKSDABBOK-XCRQIHEVSA-N. The full InChI is InChI=1S/C22H23N7O3S.C19H21N7O2S.C3H3ClO/c1-2-16(30)28-11-4-3-5-15(28)20-26-17(18(19(23)31)29(20)24)13-6-8-14(9-7-13)21(32)27-22-25-10-12-33-22;20-16(27)15-14(24-17(26(15)21)13-3-1-2-8-22-13)11-4-6-12(7-5-11)18(28)25-19-23-9-10-29-19;1-2-3(4)5/h2,6-10,12,15H,1,3-5,11,24H2,(H2,23,31)(H,25,27,32);4-7,9-10,13,22H,1-3,8,21H2,(H2,20,27)(H,23,25,28);2H,1H2/t15-;13-;/m00./s1.

What are the key properties of 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride?

3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride has a molecular weight of 967.54 g/mol, XLogP of 5.14, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride is sourced from PubChem (CID 167628736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).