[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone

C23H21N5O4S2 — CID 156875997

IUPAC[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
SMILESO=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COCCN1
InChIInChI=1S/C23H21N5O4S2/c29-22(23(14-32-9-8-25-23)17-4-2-1-3-5-17)27-11-16-12-28(26-20(16)13-27)34(30,31)18-6-7-19-21(10-18)33-15-24-19/h1-7,10,12,15,25H,8-9,11,13-14H2
InChIKeyMGJVQJFFROIPEN-UHFFFAOYSA-N
MW495.59 g/mol
LogP2.09
Rot. Bonds4

About [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone (PubChem CID 156875997) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
PubChem CID156875997
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
SMILESO=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COCCN1
InChIInChI=1S/C23H21N5O4S2/c29-22(23(14-32-9-8-25-23)17-4-2-1-3-5-17)27-11-16-12-28(26-20(16)13-27)34(30,31)18-6-7-19-21(10-18)33-15-24-19/h1-7,10,12,15,25H,8-9,11,13-14H2
InChIKeyMGJVQJFFROIPEN-UHFFFAOYSA-N
XLogP2.09
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone (CID 156875997) is [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone is O=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COCCN1.
What is the InChIKey of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone?
The InChIKey is MGJVQJFFROIPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c29-22(23(14-32-9-8-25-23)17-4-2-1-3-5-17)27-11-16-12-28(26-20(16)13-27)34(30,31)18-6-7-19-21(10-18)33-15-24-19/h1-7,10,12,15,25H,8-9,11,13-14H2.
What are the key properties of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone?
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone has a molecular weight of 495.59 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone is sourced from PubChem (CID 156875997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).