(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone

C19H23N4OS+ — CID 2097564

IUPAC(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[NH+](C)CC3)cc12
InChIInChI=1S/C19H22N4OS/c1-14-16-13-17(18(24)22-10-6-9-21(2)11-12-22)25-19(16)23(20-14)15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3/p+1
InChIKeyLTLIBMRGABLIDO-UHFFFAOYSA-O
MW355.49 g/mol
LogP1.76
Rot. Bonds2

About (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone

(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone (PubChem CID 2097564) has the molecular formula C19H23N4OS+ and a molecular weight of 355.49 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
PubChem CID2097564
Molecular FormulaC19H23N4OS+
Molecular Weight355.49 g/mol
Exact Mass355.16
IUPAC Name(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[NH+](C)CC3)cc12
InChIInChI=1S/C19H22N4OS/c1-14-16-13-17(18(24)22-10-6-9-21(2)11-12-22)25-19(16)23(20-14)15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3/p+1
InChIKeyLTLIBMRGABLIDO-UHFFFAOYSA-O
XLogP1.76
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone (CID 2097564) is (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone is Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[NH+](C)CC3)cc12.
What is the InChIKey of (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone?
The InChIKey is LTLIBMRGABLIDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4OS/c1-14-16-13-17(18(24)22-10-6-9-21(2)11-12-22)25-19(16)23(20-14)15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3/p+1.
What are the key properties of (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone?
(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone has a molecular weight of 355.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone is sourced from PubChem (CID 2097564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).