2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C17H26N4O4S — CID 51961749

IUPAC2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H26N4O4S/c1-20(2)15-6-4-13(5-7-15)10-18-17(23)21(3)11-16(22)19-14-8-9-26(24,25)12-14/h4-7,14H,8-12H2,1-3H3,(H,18,23)(H,19,22)/t14-/m0/s1
InChIKeyHGCJEQIBNSELBB-AWEZNQCLSA-N
MW382.49 g/mol
LogP0.20
Rot. Bonds6

About 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 51961749) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID51961749
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H26N4O4S/c1-20(2)15-6-4-13(5-7-15)10-18-17(23)21(3)11-16(22)19-14-8-9-26(24,25)12-14/h4-7,14H,8-12H2,1-3H3,(H,18,23)(H,19,22)/t14-/m0/s1
InChIKeyHGCJEQIBNSELBB-AWEZNQCLSA-N
XLogP0.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide 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-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
2-[(4-chlorophenyl)carbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51961751
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8864354
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 38949413
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 50807992
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962
N-cyclopropyl-4-[[4-(dimethylamino)phenyl]methylamino]butanamide
CID 78922185
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 51961749) is 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HGCJEQIBNSELBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-20(2)15-6-4-13(5-7-15)10-18-17(23)21(3)11-16(22)19-14-8-9-26(24,25)12-14/h4-7,14H,8-12H2,1-3H3,(H,18,23)(H,19,22)/t14-/m0/s1.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 51961749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).