1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide

C21H32N4O4S — CID 167744090

IUPAC1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCC1(C)C(CN)CC(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)S1(=O)=O
InChIInChI=1S/C21H32N4O4S/c1-21(2)16(12-22)11-18(30(21,28)29)20(27)24-13-14-3-5-17(6-4-14)25-9-7-15(8-10-25)19(23)26/h3-6,15-16,18H,7-13,22H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyZOIPFHKXRNLLJR-UHFFFAOYSA-N
MW436.58 g/mol
LogP0.55
Rot. Bonds6

About 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide

1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 167744090) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID167744090
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCC1(C)C(CN)CC(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)S1(=O)=O
InChIInChI=1S/C21H32N4O4S/c1-21(2)16(12-22)11-18(30(21,28)29)20(27)24-13-14-3-5-17(6-4-14)25-9-7-15(8-10-25)19(23)26/h3-6,15-16,18H,7-13,22H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyZOIPFHKXRNLLJR-UHFFFAOYSA-N
XLogP0.55
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-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-[[4-(4-carbamoylpiperidin-1-yl)phenyl]methyl]-5-oxopiperazine-2-carboxamide
CID 167991173
1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
CID 17152448
1-(4-ethylphenyl)pyrrolidine-3-carboxamide
CID 117008157
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
CID 154871087
1-N,1-N-diethyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 46473963
cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
CID 99789288
(3R)-1-[4-[[(5-methylfuran-2-carbonyl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 94632476
N'-[[4-[4-(4,4-dimethylpiperidin-1-yl)anilino]phenyl]methyl]oxamide
CID 166062420
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110405067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 167744090) is 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide is CC1(C)C(CN)CC(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)S1(=O)=O.
What is the InChIKey of 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is ZOIPFHKXRNLLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-21(2)16(12-22)11-18(30(21,28)29)20(27)24-13-14-3-5-17(6-4-14)25-9-7-15(8-10-25)19(23)26/h3-6,15-16,18H,7-13,22H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-(aminomethyl)-5,5-dimethyl-1,1-dioxothiolane-2-carbonyl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 167744090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).