N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

C18H23N5O2S2 — CID 55698122

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 55698122) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• PubChem CID: 55698122
• Molecular Formula: C18H23N5O2S2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• SMILES: Cc1nc(CN2CCN(C(=O)Nc3ccccc3SCC(N)=O)CC2)cs1
• InChI: InChI=1S/C18H23N5O2S2/c1-13-20-14(11-26-13)10-22-6-8-23(9-7-22)18(25)21-15-4-2-3-5-16(15)27-12-17(19)24/h2-5,11H,6-10,12H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: CCHIAYFLIIIQLM-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?

The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide (CID 55698122) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?

The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide is Cc1nc(CN2CCN(C(=O)Nc3ccccc3SCC(N)=O)CC2)cs1.

What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?

The InChIKey is CCHIAYFLIIIQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-13-20-14(11-26-13)10-22-6-8-23(9-7-22)18(25)21-15-4-2-3-5-16(15)27-12-17(19)24/h2-5,11H,6-10,12H2,1H3,(H2,19,24)(H,21,25).

What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55698122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).