N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane

C28H33N4NdO3S- — CID 154668189

About N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane

N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane (PubChem CID 154668189) has the molecular formula C28H33N4NdO3S- and a molecular weight of 649.90 g/mol. Its IUPAC name is N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane.

Molecular Properties

• Compound Name: N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane
• PubChem CID: 154668189
• Molecular Formula: C28H33N4NdO3S-
• Molecular Weight: 649.90 g/mol
• Exact Mass: 647.14
• IUPAC Name: N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane
• SMILES: C/C=C\c1ccc(-c2csc(NC(=O)C(C)NC(=O)c3ccn([C-]4CC4)c3)n2)cc1C(C)=O.CCC.[Nd]
• InChI: InChI=1S/C25H25N4O3S.C3H8.Nd/c1-4-5-17-6-7-18(12-21(17)16(3)30)22-14-33-25(27-22)28-23(31)15(2)26-24(32)19-10-11-29(13-19)20-8-9-20;1-3-2;/h4-7,10-15H,8-9H2,1-3H3,(H,26,32)(H,27,28,31);3H2,1-2H3;/q-1;;/b5-4-
• InChIKey: HUDAEYXWKRKJSO-WNCVTPEDSA-N
• XLogP: 6.19
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane?

The IUPAC name of N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane (CID 154668189) is N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane.

What is the SMILES notation for N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane?

The canonical SMILES for N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane is C/C=C\c1ccc(-c2csc(NC(=O)C(C)NC(=O)c3ccn([C-]4CC4)c3)n2)cc1C(C)=O.CCC.[Nd].

What is the InChIKey of N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane?

The InChIKey is HUDAEYXWKRKJSO-WNCVTPEDSA-N. The full InChI is InChI=1S/C25H25N4O3S.C3H8.Nd/c1-4-5-17-6-7-18(12-21(17)16(3)30)22-14-33-25(27-22)28-23(31)15(2)26-24(32)19-10-11-29(13-19)20-8-9-20;1-3-2;/h4-7,10-15H,8-9H2,1-3H3,(H,26,32)(H,27,28,31);3H2,1-2H3;/q-1;;/b5-4-;;.

What are the key properties of N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane?

N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane has a molecular weight of 649.90 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[3-acetyl-4-[(Z)-prop-1-enyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-cyclopropylpyrrole-3-carboxamide;neodymium;propane is sourced from PubChem (CID 154668189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).