[5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

C26H26Cl2N4O3S — CID 170755779

IUPAC[5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2ncc(Cc3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C26H26Cl2N4O3S/c1-25(2)7-17(25)23(33)32-12-26(13-32)11-31(24(34)21-9-29-14-36-21)10-18(26)22-30-8-16(35-22)5-15-3-4-19(27)20(28)6-15/h3-4,6,8-9,14,17-18H,5,7,10-13H2,1-2H3/t17-,18?/m1/s1
InChIKeyYXVWEODSXBKXQW-QNSVNVJESA-N
MW545.49 g/mol
LogP5.14
Rot. Bonds5

About [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

[5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 170755779) has the molecular formula C26H26Cl2N4O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

Compound Name[5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
PubChem CID170755779
Molecular FormulaC26H26Cl2N4O3S
Molecular Weight545.49 g/mol
Exact Mass544.11
IUPAC Name[5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
SMILESCC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2ncc(Cc3ccc(Cl)c(Cl)c3)o2)C1
InChIInChI=1S/C26H26Cl2N4O3S/c1-25(2)7-17(25)23(33)32-12-26(13-32)11-31(24(34)21-9-29-14-36-21)10-18(26)22-30-8-16(35-22)5-15-3-4-19(27)20(28)6-15/h3-4,6,8-9,14,17-18H,5,7,10-13H2,1-2H3/t17-,18?/m1/s1
InChIKeyYXVWEODSXBKXQW-QNSVNVJESA-N
XLogP5.14
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-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 [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The IUPAC name of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 170755779) is [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.
What is the SMILES notation for [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The canonical SMILES for [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2ncc(Cc3ccc(Cl)c(Cl)c3)o2)C1.
What is the InChIKey of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
The InChIKey is YXVWEODSXBKXQW-QNSVNVJESA-N. The full InChI is InChI=1S/C26H26Cl2N4O3S/c1-25(2)7-17(25)23(33)32-12-26(13-32)11-31(24(34)21-9-29-14-36-21)10-18(26)22-30-8-16(35-22)5-15-3-4-19(27)20(28)6-15/h3-4,6,8-9,14,17-18H,5,7,10-13H2,1-2H3/t17-,18?/m1/s1.
What are the key properties of [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?
[5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 545.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3,4-dichlorophenyl)methyl]-1,3-oxazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 170755779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).