N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C23H28N2O4S — CID 166343565

IUPACN-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCc1ccc(C(C)CC(=O)N(C)CC2(NC(=O)c3scc4c3OCCO4)CC2)cc1
InChIInChI=1S/C23H28N2O4S/c1-15-4-6-17(7-5-15)16(2)12-19(26)25(3)14-23(8-9-23)24-22(27)21-20-18(13-30-21)28-10-11-29-20/h4-7,13,16H,8-12,14H2,1-3H3,(H,24,27)
InChIKeyGQANPPAZDQQENK-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.74
Rot. Bonds7

About N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 166343565) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID166343565
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESCc1ccc(C(C)CC(=O)N(C)CC2(NC(=O)c3scc4c3OCCO4)CC2)cc1
InChIInChI=1S/C23H28N2O4S/c1-15-4-6-17(7-5-15)16(2)12-19(26)25(3)14-23(8-9-23)24-22(27)21-20-18(13-30-21)28-10-11-29-20/h4-7,13,16H,8-12,14H2,1-3H3,(H,24,27)
InChIKeyGQANPPAZDQQENK-UHFFFAOYSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91772646
(2S)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonylamino)-2-(3-methylphenyl)acetic acid
CID 126439697
N-[(3-hydroxycyclobutyl)-(6-methoxy-3-pyridinyl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91765615
3-acetamido-N-methyl-3-(4-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 86852367
2-(aminomethyl)-N-[2-(4-methylphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119795780
1-amino-N-[2-(4-methylphenyl)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119795744
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 134713829
2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 122111764
N-methyl-3-(4-methylphenyl)butanamide
CID 82075625
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91764192

Frequently Asked Questions

What is the IUPAC name of N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 166343565) is N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is Cc1ccc(C(C)CC(=O)N(C)CC2(NC(=O)c3scc4c3OCCO4)CC2)cc1.
What is the InChIKey of N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is GQANPPAZDQQENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-4-6-17(7-5-15)16(2)12-19(26)25(3)14-23(8-9-23)24-22(27)21-20-18(13-30-21)28-10-11-29-20/h4-7,13,16H,8-12,14H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[methyl-[3-(4-methylphenyl)butanoyl]amino]methyl]cyclopropyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 166343565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).