5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C23H29ClN4O3S — CID 177043331

About 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 177043331) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 177043331
• Molecular Formula: C23H29ClN4O3S
• Molecular Weight: 477.03 g/mol
• Exact Mass: 476.16
• IUPAC Name: 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCOC2)C(=O)NC2CC2)s1
• InChI: InChI=1S/C23H29ClN4O3S/c1-14-19(10-16(24)11-25-14)26-12-18-6-7-21(32-18)23(30)28-20(22(29)27-17-4-5-17)9-15-3-2-8-31-13-15/h6-7,10-11,15,17,20,26H,2-5,8-9,12-13H2,1H3,(H,27,29)(H,28,30)/t15?,20-/m0/s1
• InChIKey: BRIOTUABTCBPHX-MBABXSBOSA-N
• XLogP: 3.91
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.03
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 177043331) is 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCOC2)C(=O)NC2CC2)s1.

What is the InChIKey of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is BRIOTUABTCBPHX-MBABXSBOSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-14-19(10-16(24)11-25-14)26-12-18-6-7-21(32-18)23(30)28-20(22(29)27-17-4-5-17)9-15-3-2-8-31-13-15/h6-7,10-11,15,17,20,26H,2-5,8-9,12-13H2,1H3,(H,27,29)(H,28,30)/t15?,20-/m0/s1.

What are the key properties of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 477.03 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177043331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).