N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide

C28H27N3O6S2 — CID 22277019

IUPACN-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide
SMILESCc1ccccc1C(=O)N1CCC(CC(=O)NO)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C28H27N3O6S2/c1-19-4-2-3-5-22(19)27(33)31-13-12-28(16-26(32)30-34,39(35,36)15-14-31)25-11-10-24(38-25)21-8-6-20(7-9-21)23-17-29-18-37-23/h2-11,17-18,34H,12-16H2,1H3,(H,30,32)
InChIKeyXSBINMURVIZLSW-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.43
Rot. Bonds6

About N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide

N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide (PubChem CID 22277019) has the molecular formula C28H27N3O6S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide
PubChem CID22277019
Molecular FormulaC28H27N3O6S2
Molecular Weight565.67 g/mol
Exact Mass565.13
IUPAC NameN-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide
SMILESCc1ccccc1C(=O)N1CCC(CC(=O)NO)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C28H27N3O6S2/c1-19-4-2-3-5-22(19)27(33)31-13-12-28(16-26(32)30-34,39(35,36)15-14-31)25-11-10-24(38-25)21-8-6-20(7-9-21)23-17-29-18-37-23/h2-11,17-18,34H,12-16H2,1H3,(H,30,32)
InChIKeyXSBINMURVIZLSW-UHFFFAOYSA-N
XLogP4.43
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide?
The IUPAC name of N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide (CID 22277019) is N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide is Cc1ccccc1C(=O)N1CCC(CC(=O)NO)(c2ccc(-c3ccc(-c4cnco4)cc3)s2)S(=O)(=O)CC1.
What is the InChIKey of N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide?
The InChIKey is XSBINMURVIZLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S2/c1-19-4-2-3-5-22(19)27(33)31-13-12-28(16-26(32)30-34,39(35,36)15-14-31)25-11-10-24(38-25)21-8-6-20(7-9-21)23-17-29-18-37-23/h2-11,17-18,34H,12-16H2,1H3,(H,30,32).
What are the key properties of N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide?
N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide has a molecular weight of 565.67 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-(2-methylbenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]acetamide is sourced from PubChem (CID 22277019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).