9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

C25H26N4OS — CID 53259793

IUPAC9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2
InChIInChI=1S/C25H26N4OS/c30-23-25(10-5-13-29(23)17-18-16-26-20-7-2-1-6-19(18)20)11-14-28(15-12-25)24-27-21-8-3-4-9-22(21)31-24/h1-4,6-9,16,26H,5,10-15,17H2
InChIKeyUDEVJXZAPAEOER-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.19
Rot. Bonds3

About 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259793) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259793
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2
InChIInChI=1S/C25H26N4OS/c30-23-25(10-5-13-29(23)17-18-16-26-20-7-2-1-6-19(18)20)11-14-28(15-12-25)24-27-21-8-3-4-9-22(21)31-24/h1-4,6-9,16,26H,5,10-15,17H2
InChIKeyUDEVJXZAPAEOER-UHFFFAOYSA-N
XLogP5.19
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (CID 53259793) is 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3s1)CC2.
What is the InChIKey of 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is UDEVJXZAPAEOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c30-23-25(10-5-13-29(23)17-18-16-26-20-7-2-1-6-19(18)20)11-14-28(15-12-25)24-27-21-8-3-4-9-22(21)31-24/h1-4,6-9,16,26H,5,10-15,17H2.
What are the key properties of 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 430.58 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).