1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

C18H28N6O2S — CID 119394611

IUPAC1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)NCCCN3CCNCC3)cc12
InChIInChI=1S/C18H28N6O2S/c1-12-14-11-15(27-18(14)23(3)22-12)17(26)21-13(2)16(25)20-5-4-8-24-9-6-19-7-10-24/h11,13,19H,4-10H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyUDUSJADNLQWVNB-UHFFFAOYSA-N
MW392.53 g/mol
LogP0.47
Rot. Bonds7

About 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 119394611) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID119394611
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Name1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)NCCCN3CCNCC3)cc12
InChIInChI=1S/C18H28N6O2S/c1-12-14-11-15(27-18(14)23(3)22-12)17(26)21-13(2)16(25)20-5-4-8-24-9-6-19-7-10-24/h11,13,19H,4-10H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyUDUSJADNLQWVNB-UHFFFAOYSA-N
XLogP0.47
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
CID 119171583
1,3-dimethyl-N-[1-(2-methylpiperazin-1-yl)-1-oxopropan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119473685
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119588852
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119212029
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
N-[1-[3-(aminomethyl)pentan-3-ylamino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119572119
3-methyl-1-phenyl-N-(2-piperazin-1-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 119445953
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
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
1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176695
N-[1-[(1-amino-2-cyclopropylpropan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119576045
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 119394611) is 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(C)c2sc(C(=O)NC(C)C(=O)NCCCN3CCNCC3)cc12.
What is the InChIKey of 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is UDUSJADNLQWVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-12-14-11-15(27-18(14)23(3)22-12)17(26)21-13(2)16(25)20-5-4-8-24-9-6-19-7-10-24/h11,13,19H,4-10H2,1-3H3,(H,20,25)(H,21,26).
What are the key properties of 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 119394611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).