[7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

C31H38N4O3S — CID 170757638

IUPAC[7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(C1)CN(c1cccc3ncsc13)CC2COCc1cccc(C2CCOCC2)n1
InChIInChI=1S/C31H38N4O3S/c1-30(2)13-24(30)29(36)35-18-31(19-35)17-34(27-8-4-7-26-28(27)39-20-32-26)14-22(31)15-38-16-23-5-3-6-25(33-23)21-9-11-37-12-10-21/h3-8,20-22,24H,9-19H2,1-2H3/t22?,24-/m1/s1
InChIKeyLGPBREYWCXKGNO-SYIFMXBLSA-N
MW546.74 g/mol
LogP5.11
Rot. Bonds7

About [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

[7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 170757638) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
PubChem CID170757638
Molecular FormulaC31H38N4O3S
Molecular Weight546.74 g/mol
Exact Mass546.27
IUPAC Name[7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(C1)CN(c1cccc3ncsc13)CC2COCc1cccc(C2CCOCC2)n1
InChIInChI=1S/C31H38N4O3S/c1-30(2)13-24(30)29(36)35-18-31(19-35)17-34(27-8-4-7-26-28(27)39-20-32-26)14-22(31)15-38-16-23-5-3-6-25(33-23)21-9-11-37-12-10-21/h3-8,20-22,24H,9-19H2,1-2H3/t22?,24-/m1/s1
InChIKeyLGPBREYWCXKGNO-SYIFMXBLSA-N
XLogP5.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The IUPAC name of [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 170757638) is [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.
What is the SMILES notation for [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The canonical SMILES for [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(C1)CN(c1cccc3ncsc13)CC2COCc1cccc(C2CCOCC2)n1.
What is the InChIKey of [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The InChIKey is LGPBREYWCXKGNO-SYIFMXBLSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-30(2)13-24(30)29(36)35-18-31(19-35)17-34(27-8-4-7-26-28(27)39-20-32-26)14-22(31)15-38-16-23-5-3-6-25(33-23)21-9-11-37-12-10-21/h3-8,20-22,24H,9-19H2,1-2H3/t22?,24-/m1/s1.
What are the key properties of [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
[7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 546.74 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-7-yl)-5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 170757638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).