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

C21H18ClN5OS — CID 177319591

IUPAC2-[[(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
SMILESCc1sc2c(c1C)C(c1cccc(Cl)c1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C21H18ClN5OS/c1-11-12(2)29-21-18(11)19(14-5-4-6-15(22)9-14)24-16(10-17-23-7-8-28-17)20-26-25-13(3)27(20)21/h4-9,16H,10H2,1-3H3/t16-/m0/s1
InChIKeyZODBLYRIQOHEDE-INIZCTEOSA-N
MW423.93 g/mol
LogP5.03
Rot. Bonds3

About 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

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 (PubChem CID 177319591) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID177319591
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name2-[[(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
SMILESCc1sc2c(c1C)C(c1cccc(Cl)c1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C21H18ClN5OS/c1-11-12(2)29-21-18(11)19(14-5-4-6-15(22)9-14)24-16(10-17-23-7-8-28-17)20-26-25-13(3)27(20)21/h4-9,16H,10H2,1-3H3/t16-/m0/s1
InChIKeyZODBLYRIQOHEDE-INIZCTEOSA-N
XLogP5.03
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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]acetic acid
CID 177319628
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
(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-[7-(4-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]ethane-1,1-diol
CID 123715073
2-(4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 149476718
7-(4-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-amine
CID 19696132
2-[(9R)-7-(4-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]acetamide
CID 124581723
[(9R)-7-(4-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-methylsulfamic acid
CID 138691358
tert-butyl formate;7-(4-chlorophenyl)-9-ethyl-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 145378078
2-[7-(4-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]-N-methylacetamide;ethane
CID 163299599
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2c(c1C)C(c1cccc(Cl)c1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.
What is the InChIKey of 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?
The InChIKey is ZODBLYRIQOHEDE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-11-12(2)29-21-18(11)19(14-5-4-6-15(22)9-14)24-16(10-17-23-7-8-28-17)20-26-25-13(3)27(20)21/h4-9,16H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.93 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177319591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).