2-(ethylamino)-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

C22H27N7OS — CID 53321173

About 2-(ethylamino)-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-(ethylamino)-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 53321173) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-(ethylamino)-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-(ethylamino)-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: 53321173
• Molecular Formula: C22H27N7OS
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.20
• IUPAC Name: 2-(ethylamino)-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: CCNCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC)c4ncn(C)c43)s2)c1
• InChI: InChI=1S/C22H27N7OS/c1-5-23-11-16(30)26-13(3)14-8-7-9-15(10-14)21-27-18-19-17(25-12-29(19)4)20(24-6-2)28-22(18)31-21/h7-10,12-13,23H,5-6,11H2,1-4H3,(H,24,28)(H,26,30)/t13-/m0/s1
• InChIKey: UTBPDWDERXZGQX-ZDUSSCGKSA-N
• XLogP: 3.46
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-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-(ethylamino)-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 53321173) is 2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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 CCNCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC)c4ncn(C)c43)s2)c1.

What is the InChIKey of 2-(ethylamino)-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 UTBPDWDERXZGQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-5-23-11-16(30)26-13(3)14-8-7-9-15(10-14)21-27-18-19-17(25-12-29(19)4)20(24-6-2)28-22(18)31-21/h7-10,12-13,23H,5-6,11H2,1-4H3,(H,24,28)(H,26,30)/t13-/m0/s1.

What are the key properties of 2-(ethylamino)-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-(ethylamino)-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 437.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-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 53321173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).