3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one

C22H24N4O2S — CID 86271987

IUPAC3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)C(c1ccsc1)(N1CCC[C@H](N)C1)C(=O)N2
InChIInChI=1S/C22H24N4O2S/c1-13-20(14(2)28-25-13)15-5-6-19-18(10-15)22(21(27)24-19,16-7-9-29-12-16)26-8-3-4-17(23)11-26/h5-7,9-10,12,17H,3-4,8,11,23H2,1-2H3,(H,24,27)/t17-,22?/m0/s1
InChIKeyREVXYXMYDPWVSB-LBOXEOMUSA-N
MW408.53 g/mol
LogP3.64
Rot. Bonds3

About 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one

3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one (PubChem CID 86271987) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one
PubChem CID86271987
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)C(c1ccsc1)(N1CCC[C@H](N)C1)C(=O)N2
InChIInChI=1S/C22H24N4O2S/c1-13-20(14(2)28-25-13)15-5-6-19-18(10-15)22(21(27)24-19,16-7-9-29-12-16)26-8-3-4-17(23)11-26/h5-7,9-10,12,17H,3-4,8,11,23H2,1-2H3,(H,24,27)/t17-,22?/m0/s1
InChIKeyREVXYXMYDPWVSB-LBOXEOMUSA-N
XLogP3.64
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one?
The IUPAC name of 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one (CID 86271987) is 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one.
What is the SMILES notation for 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one?
The canonical SMILES for 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one is Cc1noc(C)c1-c1ccc2c(c1)C(c1ccsc1)(N1CCC[C@H](N)C1)C(=O)N2.
What is the InChIKey of 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one?
The InChIKey is REVXYXMYDPWVSB-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-20(14(2)28-25-13)15-5-6-19-18(10-15)22(21(27)24-19,16-7-9-29-12-16)26-8-3-4-17(23)11-26/h5-7,9-10,12,17H,3-4,8,11,23H2,1-2H3,(H,24,27)/t17-,22?/m0/s1.
What are the key properties of 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one?
3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one has a molecular weight of 408.53 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-aminopiperidin-1-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-thiophen-3-yl-1H-indol-2-one is sourced from PubChem (CID 86271987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).