(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C16H23N3OS — CID 97129925

IUPAC(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C1NCCC[C@@]12CCN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C16H23N3OS/c20-15-16(6-3-8-17-15)7-9-19(11-16)10-14-18-12-4-1-2-5-13(12)21-14/h1-11H2,(H,17,20)/t16-/m0/s1
InChIKeyQLGBBGCQIWPPNI-INIZCTEOSA-N
MW305.45 g/mol
LogP2.12
Rot. Bonds2

About (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97129925) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97129925
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C1NCCC[C@@]12CCN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C16H23N3OS/c20-15-16(6-3-8-17-15)7-9-19(11-16)10-14-18-12-4-1-2-5-13(12)21-14/h1-11H2,(H,17,20)/t16-/m0/s1
InChIKeyQLGBBGCQIWPPNI-INIZCTEOSA-N
XLogP2.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 97129925) is (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one is O=C1NCCC[C@@]12CCN(Cc1nc3c(s1)CCCC3)C2.
What is the InChIKey of (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is QLGBBGCQIWPPNI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3OS/c20-15-16(6-3-8-17-15)7-9-19(11-16)10-14-18-12-4-1-2-5-13(12)21-14/h1-11H2,(H,17,20)/t16-/m0/s1.
What are the key properties of (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 305.45 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97129925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).