N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C23H18N4O2S2 — CID 96521964

About N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 96521964) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 96521964
• Molecular Formula: C23H18N4O2S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.09
• IUPAC Name: N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CN(C(=O)Cc1csc(NC(=O)c2cccs2)n1)[C@H](C#N)c1cccc2ccccc12
• InChI: InChI=1S/C23H18N4O2S2/c1-27(19(13-24)18-9-4-7-15-6-2-3-8-17(15)18)21(28)12-16-14-31-23(25-16)26-22(29)20-10-5-11-30-20/h2-11,14,19H,12H2,1H3,(H,25,26,29)/t19-/m1/s1
• InChIKey: RBCIBZSTENLMHZ-LJQANCHMSA-N
• XLogP: 4.88
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 96521964) is N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CN(C(=O)Cc1csc(NC(=O)c2cccs2)n1)[C@H](C#N)c1cccc2ccccc12.

What is the InChIKey of N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is RBCIBZSTENLMHZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-27(19(13-24)18-9-4-7-15-6-2-3-8-17(15)18)21(28)12-16-14-31-23(25-16)26-22(29)20-10-5-11-30-20/h2-11,14,19H,12H2,1H3,(H,25,26,29)/t19-/m1/s1.

What are the key properties of N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(S)-cyano(naphthalen-1-yl)methyl]-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 96521964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).