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]piperidine-4-carboxamide

C24H29N7OS — CID 53321174

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]piperidine-4-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]piperidine-4-carboxamide (PubChem CID 53321174) has the molecular formula C24H29N7OS and a molecular weight of 463.61 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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 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]piperidine-4-carboxamide
• PubChem CID: 53321174
• Molecular Formula: C24H29N7OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.22
• IUPAC Name: 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]piperidine-4-carboxamide
• SMILES: CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCNCC4)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C24H29N7OS/c1-4-26-21-18-20(31(3)13-27-18)19-24(30-21)33-23(29-19)17-7-5-6-16(12-17)14(2)28-22(32)15-8-10-25-11-9-15/h5-7,12-15,25H,4,8-11H2,1-3H3,(H,26,30)(H,28,32)/t14-/m0/s1
• InChIKey: LIDBOKVSQPPGDE-AWEZNQCLSA-N
• XLogP: 3.85
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]piperidine-4-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]piperidine-4-carboxamide (CID 53321174) 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]piperidine-4-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]piperidine-4-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]piperidine-4-carboxamide is CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4CCNCC4)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]piperidine-4-carboxamide?

The InChIKey is LIDBOKVSQPPGDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-4-26-21-18-20(31(3)13-27-18)19-24(30-21)33-23(29-19)17-7-5-6-16(12-17)14(2)28-22(32)15-8-10-25-11-9-15/h5-7,12-15,25H,4,8-11H2,1-3H3,(H,26,30)(H,28,32)/t14-/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]piperidine-4-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]piperidine-4-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]piperidine-4-carboxamide is sourced from PubChem (CID 53321174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).