2-ethoxy-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]acetamide

C22H26N6O2S — CID 53325111

IUPAC2-ethoxy-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]acetamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)COCC)c3)nc2c2c1ncn2C
InChIInChI=1S/C22H26N6O2S/c1-5-23-20-17-19(28(4)12-24-17)18-22(27-20)31-21(26-18)15-9-7-8-14(10-15)13(3)25-16(29)11-30-6-2/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,27)(H,25,29)/t13-/m0/s1
InChIKeyATMHBIQVUIHWIU-ZDUSSCGKSA-N
MW438.56 g/mol
LogP3.89
Rot. Bonds8

About 2-ethoxy-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]acetamide

2-ethoxy-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]acetamide (PubChem CID 53325111) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-ethoxy-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]acetamide.

Molecular Properties

Compound Name2-ethoxy-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]acetamide
PubChem CID53325111
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-ethoxy-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]acetamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)COCC)c3)nc2c2c1ncn2C
InChIInChI=1S/C22H26N6O2S/c1-5-23-20-17-19(28(4)12-24-17)18-22(27-20)31-21(26-18)15-9-7-8-14(10-15)13(3)25-16(29)11-30-6-2/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,27)(H,25,29)/t13-/m0/s1
InChIKeyATMHBIQVUIHWIU-ZDUSSCGKSA-N
XLogP3.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-ethoxy-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-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]acetamide?
The IUPAC name of 2-ethoxy-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]acetamide (CID 53325111) is 2-ethoxy-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]acetamide.
What is the SMILES notation for 2-ethoxy-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]acetamide?
The canonical SMILES for 2-ethoxy-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]acetamide is CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)COCC)c3)nc2c2c1ncn2C.
What is the InChIKey of 2-ethoxy-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]acetamide?
The InChIKey is ATMHBIQVUIHWIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-5-23-20-17-19(28(4)12-24-17)18-22(27-20)31-21(26-18)15-9-7-8-14(10-15)13(3)25-16(29)11-30-6-2/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,27)(H,25,29)/t13-/m0/s1.
What are the key properties of 2-ethoxy-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]acetamide?
2-ethoxy-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]acetamide has a molecular weight of 438.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-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]acetamide is sourced from PubChem (CID 53325111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).