3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

C21H31N3O2S — CID 129153301

IUPAC3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCCCCN(C)C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1
InChIInChI=1S/C21H31N3O2S/c1-5-6-13-24(3)21(26-4)16(2)19(25)23-18(20-22-12-14-27-20)15-17-10-8-7-9-11-17/h7-12,14,16,18,21H,5-6,13,15H2,1-4H3,(H,23,25)
InChIKeyGMBMJZFKOGDRHO-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.88
Rot. Bonds11

About 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 129153301) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID129153301
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCCCCN(C)C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1
InChIInChI=1S/C21H31N3O2S/c1-5-6-13-24(3)21(26-4)16(2)19(25)23-18(20-22-12-14-27-20)15-17-10-8-7-9-11-17/h7-12,14,16,18,21H,5-6,13,15H2,1-4H3,(H,23,25)
InChIKeyGMBMJZFKOGDRHO-UHFFFAOYSA-N
XLogP3.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (CID 129153301) is 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is CCCCN(C)C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1.
What is the InChIKey of 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The InChIKey is GMBMJZFKOGDRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-5-6-13-24(3)21(26-4)16(2)19(25)23-18(20-22-12-14-27-20)15-17-10-8-7-9-11-17/h7-12,14,16,18,21H,5-6,13,15H2,1-4H3,(H,23,25).
What are the key properties of 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 389.57 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-3-methoxy-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 129153301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).