N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine

C46H85N7O6S — CID 168968892

IUPACN-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine
SMILESCC.CCCCCCN(C(=O)CCCC)C(CC(NC(C)=O)C1=NC(C=O)CS1)C(C)C.CN1CCCCC1.CNC(Cc1ccc(N)cc1)CC(C)(C)C(=O)O.NC=O
InChIInChI=1S/C23H41N3O3S.C14H22N2O2.C6H13N.C2H6.CH3NO/c1-6-8-10-11-13-26(22(29)12-9-7-2)21(17(3)4)14-20(24-18(5)28)23-25-19(15-27)16-30-23;1-14(2,13(17)18)9-12(16-3)8-10-4-6-11(15)7-5-10;1-7-5-3-2-4-6-7;1-2;2-1-3/h15,17,19-21H,6-14,16H2,1-5H3,(H,24,28);4-7,12,16H,8-9,15H2,1-3H3,(H,17,18);2-6H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyKUFPOXKFPNXWTJ-UHFFFAOYSA-N
MW864.30 g/mol
LogP7.35
Rot. Bonds21

About N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine

N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine (PubChem CID 168968892) has the molecular formula C46H85N7O6S and a molecular weight of 864.30 g/mol. Its IUPAC name is N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine.

Molecular Properties

Compound NameN-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine
PubChem CID168968892
Molecular FormulaC46H85N7O6S
Molecular Weight864.30 g/mol
Exact Mass863.63
IUPAC NameN-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine
SMILESCC.CCCCCCN(C(=O)CCCC)C(CC(NC(C)=O)C1=NC(C=O)CS1)C(C)C.CN1CCCCC1.CNC(Cc1ccc(N)cc1)CC(C)(C)C(=O)O.NC=O
InChIInChI=1S/C23H41N3O3S.C14H22N2O2.C6H13N.C2H6.CH3NO/c1-6-8-10-11-13-26(22(29)12-9-7-2)21(17(3)4)14-20(24-18(5)28)23-25-19(15-27)16-30-23;1-14(2,13(17)18)9-12(16-3)8-10-4-6-11(15)7-5-10;1-7-5-3-2-4-6-7;1-2;2-1-3/h15,17,19-21H,6-14,16H2,1-5H3,(H,24,28);4-7,12,16H,8-9,15H2,1-3H3,(H,17,18);2-6H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyKUFPOXKFPNXWTJ-UHFFFAOYSA-N
XLogP7.35
TPSA200.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.30
LogP ≤ 57.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine?
The IUPAC name of N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine (CID 168968892) is N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine.
What is the SMILES notation for N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine?
The canonical SMILES for N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine is CC.CCCCCCN(C(=O)CCCC)C(CC(NC(C)=O)C1=NC(C=O)CS1)C(C)C.CN1CCCCC1.CNC(Cc1ccc(N)cc1)CC(C)(C)C(=O)O.NC=O.
What is the InChIKey of N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine?
The InChIKey is KUFPOXKFPNXWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O3S.C14H22N2O2.C6H13N.C2H6.CH3NO/c1-6-8-10-11-13-26(22(29)12-9-7-2)21(17(3)4)14-20(24-18(5)28)23-25-19(15-27)16-30-23;1-14(2,13(17)18)9-12(16-3)8-10-4-6-11(15)7-5-10;1-7-5-3-2-4-6-7;1-2;2-1-3/h15,17,19-21H,6-14,16H2,1-5H3,(H,24,28);4-7,12,16H,8-9,15H2,1-3H3,(H,17,18);2-6H2,1H3;1-2H3;1H,(H2,2,3).
What are the key properties of N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine?
N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine has a molecular weight of 864.30 g/mol, XLogP of 7.35, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetamido-1-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-N-hexylpentanamide;5-(4-aminophenyl)-2,2-dimethyl-4-(methylamino)pentanoic acid;ethane;formamide;1-methylpiperidine is sourced from PubChem (CID 168968892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).