N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

C23H23N7O2S — CID 53322494

IUPACN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cc(C)on4)c3)nc2c2c1ncn2C
InChIInChI=1S/C23H23N7O2S/c1-5-24-20-17-19(30(4)11-25-17)18-23(28-20)33-22(27-18)15-8-6-7-14(10-15)13(3)26-21(31)16-9-12(2)32-29-16/h6-11,13H,5H2,1-4H3,(H,24,28)(H,26,31)/t13-/m0/s1
InChIKeyLKTZHFSCSYUAPA-ZDUSSCGKSA-N
MW461.55 g/mol
LogP4.46
Rot. Bonds6

About N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 53322494) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID53322494
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC NameN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cc(C)on4)c3)nc2c2c1ncn2C
InChIInChI=1S/C23H23N7O2S/c1-5-24-20-17-19(30(4)11-25-17)18-23(28-20)33-22(27-18)15-8-6-7-14(10-15)13(3)26-21(31)16-9-12(2)32-29-16/h6-11,13H,5H2,1-4H3,(H,24,28)(H,26,31)/t13-/m0/s1
InChIKeyLKTZHFSCSYUAPA-ZDUSSCGKSA-N
XLogP4.46
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 53322494) is N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide is CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cc(C)on4)c3)nc2c2c1ncn2C.
What is the InChIKey of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is LKTZHFSCSYUAPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-5-24-20-17-19(30(4)11-25-17)18-23(28-20)33-22(27-18)15-8-6-7-14(10-15)13(3)26-21(31)16-9-12(2)32-29-16/h6-11,13H,5H2,1-4H3,(H,24,28)(H,26,31)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 53322494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).