3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one

C21H21N5O3S2 — CID 10076767

IUPAC3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(C3C(=O)Nc4ccc(-c5cscn5)cc43)nc2)CC1
InChIInChI=1S/C21H21N5O3S2/c1-25-6-8-26(9-7-25)31(28,29)15-3-5-18(22-11-15)20-16-10-14(19-12-30-13-23-19)2-4-17(16)24-21(20)27/h2-5,10-13,20H,6-9H2,1H3,(H,24,27)
InChIKeyFGUQXRFWXAQSCL-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.23
Rot. Bonds4

About 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one

3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one (PubChem CID 10076767) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one
PubChem CID10076767
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(C3C(=O)Nc4ccc(-c5cscn5)cc43)nc2)CC1
InChIInChI=1S/C21H21N5O3S2/c1-25-6-8-26(9-7-25)31(28,29)15-3-5-18(22-11-15)20-16-10-14(19-12-30-13-23-19)2-4-17(16)24-21(20)27/h2-5,10-13,20H,6-9H2,1H3,(H,24,27)
InChIKeyFGUQXRFWXAQSCL-UHFFFAOYSA-N
XLogP2.23
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one (CID 10076767) is 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one is CN1CCN(S(=O)(=O)c2ccc(C3C(=O)Nc4ccc(-c5cscn5)cc43)nc2)CC1.
What is the InChIKey of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one?
The InChIKey is FGUQXRFWXAQSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-25-6-8-26(9-7-25)31(28,29)15-3-5-18(22-11-15)20-16-10-14(19-12-30-13-23-19)2-4-17(16)24-21(20)27/h2-5,10-13,20H,6-9H2,1H3,(H,24,27).
What are the key properties of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one?
3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one has a molecular weight of 455.57 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-5-(1,3-thiazol-4-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 10076767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).