2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane

C32H40N6OS — CID 171071282

IUPAC2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane
SMILESCC.Cc1sc2c(c1C)C(c1ccc(C3CCC4(CCNC4)CC3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C30H34N6OS.C2H6/c1-18-19(2)38-29-26(18)27(33-24(16-25-32-14-15-37-25)28-35-34-20(3)36(28)29)23-6-4-21(5-7-23)22-8-10-30(11-9-22)12-13-31-17-30;1-2/h4-7,14-15,22,24,31H,8-13,16-17H2,1-3H3;1-2H3
InChIKeyJXCFVRZRRIZZFM-UHFFFAOYSA-N
MW556.78 g/mol
LogP7.04
Rot. Bonds4

About 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane

2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane (PubChem CID 171071282) has the molecular formula C32H40N6OS and a molecular weight of 556.78 g/mol. Its IUPAC name is 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane.

Molecular Properties

Compound Name2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane
PubChem CID171071282
Molecular FormulaC32H40N6OS
Molecular Weight556.78 g/mol
Exact Mass556.30
IUPAC Name2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane
SMILESCC.Cc1sc2c(c1C)C(c1ccc(C3CCC4(CCNC4)CC3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C30H34N6OS.C2H6/c1-18-19(2)38-29-26(18)27(33-24(16-25-32-14-15-37-25)28-35-34-20(3)36(28)29)23-6-4-21(5-7-23)22-8-10-30(11-9-22)12-13-31-17-30;1-2/h4-7,14-15,22,24,31H,8-13,16-17H2,1-3H3;1-2H3
InChIKeyJXCFVRZRRIZZFM-UHFFFAOYSA-N
XLogP7.04
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane with MolForge

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Related Compounds

(9S)-7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070589
tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate
CID 171070793
2-[[(9S)-7-(3-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole
CID 177319591
(9R)-7-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171070877
tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171070921
4-[[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-1-yl]methyl]-1-[[1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-ol
CID 177266221
(5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 177266686
4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266241
(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171071025
2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol
CID 171070680
2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 177266429
N-[4-[3-chloro-4-(methylamino)phenoxy]cyclohexyl]-6-[4-[4-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]cyclohexyl]-1,4-diazepan-1-yl]pyridazine-3-carboxamide
CID 171071463

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane?
The IUPAC name of 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane (CID 171071282) is 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane.
What is the SMILES notation for 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane?
The canonical SMILES for 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane is CC.Cc1sc2c(c1C)C(c1ccc(C3CCC4(CCNC4)CC3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2.
What is the InChIKey of 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane?
The InChIKey is JXCFVRZRRIZZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS.C2H6/c1-18-19(2)38-29-26(18)27(33-24(16-25-32-14-15-37-25)28-35-34-20(3)36(28)29)23-6-4-21(5-7-23)22-8-10-30(11-9-22)12-13-31-17-30;1-2/h4-7,14-15,22,24,31H,8-13,16-17H2,1-3H3;1-2H3.
What are the key properties of 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane?
2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane has a molecular weight of 556.78 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(2-azaspiro[4.5]decan-8-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-1,3-oxazole;ethane is sourced from PubChem (CID 171071282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).