N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide

C23H25Cl2N5O4 — CID 66837086

About N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide

N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 66837086) has the molecular formula C23H25Cl2N5O4 and a molecular weight of 506.39 g/mol. Its IUPAC name is N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide
• PubChem CID: 66837086
• Molecular Formula: C23H25Cl2N5O4
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.13
• IUPAC Name: N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide
• SMILES: COC1=CC=C(NC(C)=O)CC1c1noc(C)c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C23H25Cl2N5O4/c1-13-20(21(28-34-13)17-11-16(27-14(2)31)4-5-19(17)33-3)23(32)30-8-6-29(7-9-30)22-18(25)10-15(24)12-26-22/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,27,31)
• InChIKey: YMPPWVKQJFNARA-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide?

The IUPAC name of N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide (CID 66837086) is N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide.

What is the SMILES notation for N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide?

The canonical SMILES for N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide is COC1=CC=C(NC(C)=O)CC1c1noc(C)c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.

What is the InChIKey of N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide?

The InChIKey is YMPPWVKQJFNARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O4/c1-13-20(21(28-34-13)17-11-16(27-14(2)31)4-5-19(17)33-3)23(32)30-8-6-29(7-9-30)22-18(25)10-15(24)12-26-22/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,27,31).

What are the key properties of N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide?

N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 506.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 66837086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).