N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide

C21H25N3O2S — CID 136529433

IUPACN-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCN1C2CCC1CN(C(=O)c1ccc(CNC(=O)c3cccs3)cc1)CC2
InChIInChI=1S/C21H25N3O2S/c1-23-17-8-9-18(23)14-24(11-10-17)21(26)16-6-4-15(5-7-16)13-22-20(25)19-3-2-12-27-19/h2-7,12,17-18H,8-11,13-14H2,1H3,(H,22,25)
InChIKeyCHCGUHABIIOQCU-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.99
Rot. Bonds4

About N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide

N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 136529433) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID136529433
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCN1C2CCC1CN(C(=O)c1ccc(CNC(=O)c3cccs3)cc1)CC2
InChIInChI=1S/C21H25N3O2S/c1-23-17-8-9-18(23)14-24(11-10-17)21(26)16-6-4-15(5-7-16)13-22-20(25)19-3-2-12-27-19/h2-7,12,17-18H,8-11,13-14H2,1H3,(H,22,25)
InChIKeyCHCGUHABIIOQCU-UHFFFAOYSA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-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-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide;hydrochloride
CID 119397160
N-propyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxamide
CID 49401377
5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122118715
(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122115454
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
CID 46492559
N-[[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 86998391
N-[[4-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 119468196
N-[[4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 46492606
N-benzylthiophene-2-carboxamide
CID 574227
N-[[4-[[2-(dimethylamino)-3-phenylpropyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55787133
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 104629264

Frequently Asked Questions

What is the IUPAC name of N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide (CID 136529433) is N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide is CN1C2CCC1CN(C(=O)c1ccc(CNC(=O)c3cccs3)cc1)CC2.
What is the InChIKey of N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is CHCGUHABIIOQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-23-17-8-9-18(23)14-24(11-10-17)21(26)16-6-4-15(5-7-16)13-22-20(25)19-3-2-12-27-19/h2-7,12,17-18H,8-11,13-14H2,1H3,(H,22,25).
What are the key properties of N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide?
N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 136529433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).