N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride

C21H26ClN3O2S — CID 120984691

IUPACN-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)Nc1cccc(NC(=O)c3cccs3)c1)C2
InChIInChI=1S/C21H25N3O2S.ClH/c22-19-13-4-1-5-14(19)11-15(10-13)20(25)23-16-6-2-7-17(12-16)24-21(26)18-8-3-9-27-18;/h2-3,6-9,12-15,19H,1,4-5,10-11,22H2,(H,23,25)(H,24,26);1H
InChIKeyQPOWVJPIVDTARP-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.51
Rot. Bonds4

About N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride

N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride (PubChem CID 120984691) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride
PubChem CID120984691
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)Nc1cccc(NC(=O)c3cccs3)c1)C2
InChIInChI=1S/C21H25N3O2S.ClH/c22-19-13-4-1-5-14(19)11-15(10-13)20(25)23-16-6-2-7-17(12-16)24-21(26)18-8-3-9-27-18;/h2-3,6-9,12-15,19H,1,4-5,10-11,22H2,(H,23,25)(H,24,26);1H
InChIKeyQPOWVJPIVDTARP-UHFFFAOYSA-N
XLogP4.51
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-(cyclobutanecarbonylamino)phenyl]thiophene-2-carboxamide
CID 31518537
N-[4-[(3-aminocyclohexanecarbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119759063
9-amino-N-[3-(2-methylpropanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985581
9-amino-N-[3-(2-methoxypropanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987594
(2S,4S)-2-methyl-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 120619627
9-amino-N-[3-(butanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986622
1-(thiophene-2-carbonyl)-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 31520919
9-amino-N-(2-thiophen-2-ylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983116
9-amino-N-[3-(methoxymethyl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985468
9-amino-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985547
N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 38325683
6-N-[3-(1,2,3,3a,4,5,6,6a-octahydropentalene-2-carbonylamino)phenyl]pyridine-2,6-dicarboxamide
CID 167986253

Frequently Asked Questions

What is the IUPAC name of N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride (CID 120984691) is N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)Nc1cccc(NC(=O)c3cccs3)c1)C2.
What is the InChIKey of N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is QPOWVJPIVDTARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c22-19-13-4-1-5-14(19)11-15(10-13)20(25)23-16-6-2-7-17(12-16)24-21(26)18-8-3-9-27-18;/h2-3,6-9,12-15,19H,1,4-5,10-11,22H2,(H,23,25)(H,24,26);1H.
What are the key properties of N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride?
N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120984691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).