N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

C18H26ClN5O2S — CID 119639502

IUPACN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)N3CCC4CCC(C3)N4)cc12.Cl
InChIInChI=1S/C18H25N5O2S.ClH/c1-10-14-8-15(26-18(14)22(3)21-10)16(24)19-11(2)17(25)23-7-6-12-4-5-13(9-23)20-12;/h8,11-13,20H,4-7,9H2,1-3H3,(H,19,24);1H
InChIKeyOSJUUMXUQDKTRE-UHFFFAOYSA-N
MW411.96 g/mol
LogP1.84
Rot. Bonds3

About N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (PubChem CID 119639502) has the molecular formula C18H26ClN5O2S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
PubChem CID119639502
Molecular FormulaC18H26ClN5O2S
Molecular Weight411.96 g/mol
Exact Mass411.15
IUPAC NameN-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)N3CCC4CCC(C3)N4)cc12.Cl
InChIInChI=1S/C18H25N5O2S.ClH/c1-10-14-8-15(26-18(14)22(3)21-10)16(24)19-11(2)17(25)23-7-6-12-4-5-13(9-23)20-12;/h8,11-13,20H,4-7,9H2,1-3H3,(H,19,24);1H
InChIKeyOSJUUMXUQDKTRE-UHFFFAOYSA-N
XLogP1.84
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119639503
1,3-dimethyl-N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119547059
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119459657
2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 119178628
1,3-dimethyl-N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119652255
(2R)-2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoic acid
CID 54990433
1,3-dimethyl-N-[1-(2-methylpiperazin-1-yl)-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119473685
1,3-dimethyl-N-[(2R)-1-oxo-1-(2,2,3,3-tetramethylazetidin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 99813522
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119457590
1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119394611
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 98614377
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
CID 119171583

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (CID 119639502) is N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is Cc1nn(C)c2sc(C(=O)NC(C)C(=O)N3CCC4CCC(C3)N4)cc12.Cl.
What is the InChIKey of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The InChIKey is OSJUUMXUQDKTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.ClH/c1-10-14-8-15(26-18(14)22(3)21-10)16(24)19-11(2)17(25)23-7-6-12-4-5-13(9-23)20-12;/h8,11-13,20H,4-7,9H2,1-3H3,(H,19,24);1H.
What are the key properties of N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119639502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).