4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone

C25H37N5O4S — CID 143316008

IUPAC4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1.CCn1ccs/c1=N/C(=O)c1ccc(N(N)C(=O)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H26N4O3S.C6H11NO/c1-6-22-9-10-27-18(22)21-17(25)13-7-8-14(15(11-13)26-5)23(20)16(24)12-19(2,3)4;1-5(8)6-3-2-4-7-6/h7-11H,6,12,20H2,1-5H3;6-7H,2-4H2,1H3/b21-18+;/t;6-/m.0/s1
InChIKeyYBEGRFJBEACDPH-NXCBGSRASA-N
MW503.67 g/mol
LogP3.29
Rot. Bonds6

About 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone

4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 143316008) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID143316008
Molecular FormulaC25H37N5O4S
Molecular Weight503.67 g/mol
Exact Mass503.26
IUPAC Name4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1.CCn1ccs/c1=N/C(=O)c1ccc(N(N)C(=O)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H26N4O3S.C6H11NO/c1-6-22-9-10-27-18(22)21-17(25)13-7-8-14(15(11-13)26-5)23(20)16(24)12-19(2,3)4;1-5(8)6-3-2-4-7-6/h7-11H,6,12,20H2,1-5H3;6-7H,2-4H2,1H3/b21-18+;/t;6-/m.0/s1
InChIKeyYBEGRFJBEACDPH-NXCBGSRASA-N
XLogP3.29
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone (CID 143316008) is 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CCCN1.CCn1ccs/c1=N/C(=O)c1ccc(N(N)C(=O)CC(C)(C)C)c(OC)c1.
What is the InChIKey of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is YBEGRFJBEACDPH-NXCBGSRASA-N. The full InChI is InChI=1S/C19H26N4O3S.C6H11NO/c1-6-22-9-10-27-18(22)21-17(25)13-7-8-14(15(11-13)26-5)23(20)16(24)12-19(2,3)4;1-5(8)6-3-2-4-7-6/h7-11H,6,12,20H2,1-5H3;6-7H,2-4H2,1H3/b21-18+;/t;6-/m.0/s1.
What are the key properties of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone?
4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 503.67 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 143316008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).