1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C19H24N4O3S2 — CID 52517011

IUPAC1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCN(Cc4cscn4)CC3)cc2C[C@H]1C
InChIInChI=1S/C19H24N4O3S2/c1-14-9-16-10-18(3-4-19(16)23(14)15(2)24)28(25,26)22-7-5-21(6-8-22)11-17-12-27-13-20-17/h3-4,10,12-14H,5-9,11H2,1-2H3/t14-/m1/s1
InChIKeyAANPDUOXFSIPFP-CQSZACIVSA-N
MW420.56 g/mol
LogP1.95
Rot. Bonds4

About 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 52517011) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID52517011
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCN(Cc4cscn4)CC3)cc2C[C@H]1C
InChIInChI=1S/C19H24N4O3S2/c1-14-9-16-10-18(3-4-19(16)23(14)15(2)24)28(25,26)22-7-5-21(6-8-22)11-17-12-27-13-20-17/h3-4,10,12-14H,5-9,11H2,1-2H3/t14-/m1/s1
InChIKeyAANPDUOXFSIPFP-CQSZACIVSA-N
XLogP1.95
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 52517011) is 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCN(Cc4cscn4)CC3)cc2C[C@H]1C.
What is the InChIKey of 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is AANPDUOXFSIPFP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-14-9-16-10-18(3-4-19(16)23(14)15(2)24)28(25,26)22-7-5-21(6-8-22)11-17-12-27-13-20-17/h3-4,10,12-14H,5-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 420.56 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 52517011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).