N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide

C31H46N8OS — CID 154668659

About N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide

N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide (PubChem CID 154668659) has the molecular formula C31H46N8OS and a molecular weight of 578.83 g/mol. Its IUPAC name is N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide
• PubChem CID: 154668659
• Molecular Formula: C31H46N8OS
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.35
• IUPAC Name: N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide
• SMILES: C=C(CNC(=O)c1ccn(C(C)(C)C)c1)Nc1nc(-c2cccc(C)n2)cs1.CCC/N=C(CC(C)CC)\N=C\N
• InChI: InChI=1S/C21H25N5OS.C10H21N3/c1-14-7-6-8-17(23-14)18-13-28-20(25-18)24-15(2)11-22-19(27)16-9-10-26(12-16)21(3,4)5;1-4-6-12-10(13-8-11)7-9(3)5-2/h6-10,12-13H,2,11H2,1,3-5H3,(H,22,27)(H,24,25);8-9H,4-7H2,1-3H3,(H2,11,12,13)
• InChIKey: OWXAWQCGKAPBLY-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 122.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide?

The IUPAC name of N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide (CID 154668659) is N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide is C=C(CNC(=O)c1ccn(C(C)(C)C)c1)Nc1nc(-c2cccc(C)n2)cs1.CCC/N=C(CC(C)CC)\N=C\N.

What is the InChIKey of N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide?

The InChIKey is OWXAWQCGKAPBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS.C10H21N3/c1-14-7-6-8-17(23-14)18-13-28-20(25-18)24-15(2)11-22-19(27)16-9-10-26(12-16)21(3,4)5;1-4-6-12-10(13-8-11)7-9(3)5-2/h6-10,12-13H,2,11H2,1,3-5H3,(H,22,27)(H,24,25);8-9H,4-7H2,1-3H3,(H2,11,12,13).

What are the key properties of N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide?

N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide has a molecular weight of 578.83 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethylidene)-3-methyl-N'-propylpentanimidamide;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]prop-2-enyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).