[(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

C29H39N5O3S — CID 170757160

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCN(Cc1cccc(C2CCOCC2)n1)CC1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C29H39N5O3S/c1-28(2)11-23(28)26(35)34-17-29(18-34)16-33(27(36)25-12-30-19-38-25)14-21(29)13-32(3)15-22-5-4-6-24(31-22)20-7-9-37-10-8-20/h4-6,12,19-21,23H,7-11,13-18H2,1-3H3/t21?,23-/m1/s1
InChIKeyMFCVWZBUUTUECO-JFGZAKSSSA-N
MW537.73 g/mol
LogP3.51
Rot. Bonds7

About [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170757160) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID170757160
Molecular FormulaC29H39N5O3S
Molecular Weight537.73 g/mol
Exact Mass537.28
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCN(Cc1cccc(C2CCOCC2)n1)CC1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C29H39N5O3S/c1-28(2)11-23(28)26(35)34-17-29(18-34)16-33(27(36)25-12-30-19-38-25)14-21(29)13-32(3)15-22-5-4-6-24(31-22)20-7-9-37-10-8-20/h4-6,12,19-21,23H,7-11,13-18H2,1-3H3/t21?,23-/m1/s1
InChIKeyMFCVWZBUUTUECO-JFGZAKSSSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170757160) is [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is CN(Cc1cccc(C2CCOCC2)n1)CC1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is MFCVWZBUUTUECO-JFGZAKSSSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-28(2)11-23(28)26(35)34-17-29(18-34)16-33(27(36)25-12-30-19-38-25)14-21(29)13-32(3)15-22-5-4-6-24(31-22)20-7-9-37-10-8-20/h4-6,12,19-21,23H,7-11,13-18H2,1-3H3/t21?,23-/m1/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 537.73 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethylcyclopropyl]-[5-[[methyl-[[6-(oxan-4-yl)-2-pyridinyl]methyl]amino]methyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170757160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).