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

C28H36N4O4S — CID 174313593

IUPAC[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2COCc2cccc(C3CCOCC3)n2)C1
InChIInChI=1S/C28H36N4O4S/c1-27(2)10-22(27)25(33)32-16-28(17-32)15-31(26(34)24-11-29-18-37-24)12-20(28)13-36-14-21-4-3-5-23(30-21)19-6-8-35-9-7-19/h3-5,11,18-20,22H,6-10,12-17H2,1-2H3/t20?,22-/m1/s1
InChIKeyDRKFKMPEFLJJQG-LWMIZPGFSA-N
MW524.69 g/mol
LogP3.60
Rot. Bonds7

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

[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 174313593) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
PubChem CID174313593
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2COCc2cccc(C3CCOCC3)n2)C1
InChIInChI=1S/C28H36N4O4S/c1-27(2)10-22(27)25(33)32-16-28(17-32)15-31(26(34)24-11-29-18-37-24)12-20(28)13-36-14-21-4-3-5-23(30-21)19-6-8-35-9-7-19/h3-5,11,18-20,22H,6-10,12-17H2,1-2H3/t20?,22-/m1/s1
InChIKeyDRKFKMPEFLJJQG-LWMIZPGFSA-N
XLogP3.60
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-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-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 174313593) is [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-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-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2COCc2cccc(C3CCOCC3)n2)C1.
What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
The InChIKey is DRKFKMPEFLJJQG-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-27(2)10-22(27)25(33)32-16-28(17-32)15-31(26(34)24-11-29-18-37-24)12-20(28)13-36-14-21-4-3-5-23(30-21)19-6-8-35-9-7-19/h3-5,11,18-20,22H,6-10,12-17H2,1-2H3/t20?,22-/m1/s1.
What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?
[(1S)-2,2-dimethylcyclopropyl]-[5-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 524.69 g/mol, XLogP of 3.60, 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-[[6-(oxan-4-yl)-2-pyridinyl]methoxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 174313593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).