N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide

C21H22N4O5S3 — CID 87977935

IUPACN-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESCc1csc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4cnccn4)CCS3(=O)=O)s2)c1
InChIInChI=1S/C21H22N4O5S3/c1-14-10-17(31-13-14)16-2-3-18(32-16)21(11-19(26)24-28)4-7-25(8-9-33(21,29)30)20(27)15-12-22-5-6-23-15/h2-3,5-6,10,12-13,28H,4,7-9,11H2,1H3,(H,24,26)
InChIKeyDZKNOBHQJSWEHF-UHFFFAOYSA-N
MW506.63 g/mol
LogP2.63
Rot. Bonds5

About N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide

N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (PubChem CID 87977935) has the molecular formula C21H22N4O5S3 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
PubChem CID87977935
Molecular FormulaC21H22N4O5S3
Molecular Weight506.63 g/mol
Exact Mass506.08
IUPAC NameN-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESCc1csc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4cnccn4)CCS3(=O)=O)s2)c1
InChIInChI=1S/C21H22N4O5S3/c1-14-10-17(31-13-14)16-2-3-18(32-16)21(11-19(26)24-28)4-7-25(8-9-33(21,29)30)20(27)15-12-22-5-6-23-15/h2-3,5-6,10,12-13,28H,4,7-9,11H2,1H3,(H,24,26)
InChIKeyDZKNOBHQJSWEHF-UHFFFAOYSA-N
XLogP2.63
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The IUPAC name of N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide (CID 87977935) is N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is Cc1csc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4cnccn4)CCS3(=O)=O)s2)c1.
What is the InChIKey of N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The InChIKey is DZKNOBHQJSWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S3/c1-14-10-17(31-13-14)16-2-3-18(32-16)21(11-19(26)24-28)4-7-25(8-9-33(21,29)30)20(27)15-12-22-5-6-23-15/h2-3,5-6,10,12-13,28H,4,7-9,11H2,1H3,(H,24,26).
What are the key properties of N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide?
N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide has a molecular weight of 506.63 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,1-dioxo-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]acetamide is sourced from PubChem (CID 87977935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).