2-acetamido-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

C22H25N7O2S — CID 53323840

About 2-acetamido-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-acetamido-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 53323840) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-acetamido-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 Name: 2-acetamido-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: 53323840
• Molecular Formula: C22H25N7O2S
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.18
• IUPAC Name: 2-acetamido-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
• SMILES: CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)CNC(C)=O)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C22H25N7O2S/c1-5-23-20-17-19(29(4)11-25-17)18-22(28-20)32-21(27-18)15-8-6-7-14(9-15)12(2)26-16(31)10-24-13(3)30/h6-9,11-12H,5,10H2,1-4H3,(H,23,28)(H,24,30)(H,26,31)/t12-/m0/s1
• InChIKey: BPHABENYMWHGQU-LBPRGKRZSA-N
• XLogP: 2.99
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-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-acetamido-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 53323840) is 2-acetamido-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-acetamido-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-acetamido-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)CNC(C)=O)c3)nc2c2c1ncn2C.

What is the InChIKey of 2-acetamido-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 BPHABENYMWHGQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-5-23-20-17-19(29(4)11-25-17)18-22(28-20)32-21(27-18)15-8-6-7-14(9-15)12(2)26-16(31)10-24-13(3)30/h6-9,11-12H,5,10H2,1-4H3,(H,23,28)(H,24,30)(H,26,31)/t12-/m0/s1.

What are the key properties of 2-acetamido-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-acetamido-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 451.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-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 53323840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).