N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C22H21N5O2S2 — CID 55720912

About N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 55720912) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 55720912
• Molecular Formula: C22H21N5O2S2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: N#Cc1ccc(N2CCCN(C(=O)Cc3csc(NC(=O)c4cccs4)n3)CC2)cc1
• InChI: InChI=1S/C22H21N5O2S2/c23-14-16-4-6-18(7-5-16)26-8-2-9-27(11-10-26)20(28)13-17-15-31-22(24-17)25-21(29)19-3-1-12-30-19/h1,3-7,12,15H,2,8-11,13H2,(H,24,25,29)
• InChIKey: YBXRUKIVBVXDHZ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 55720912) is N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is N#Cc1ccc(N2CCCN(C(=O)Cc3csc(NC(=O)c4cccs4)n3)CC2)cc1.

What is the InChIKey of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is YBXRUKIVBVXDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c23-14-16-4-6-18(7-5-16)26-8-2-9-27(11-10-26)20(28)13-17-15-31-22(24-17)25-21(29)19-3-1-12-30-19/h1,3-7,12,15H,2,8-11,13H2,(H,24,25,29).

What are the key properties of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55720912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).