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

C24H23N5O6S2 — CID 22277142

IUPACN-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESO=C(CC1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)c2cn[nH]c2)CCS1(=O)=O)NO
InChIInChI=1S/C24H23N5O6S2/c30-22(28-32)11-24(7-8-29(9-10-37(24,33)34)23(31)18-12-26-27-13-18)21-6-5-20(36-21)17-3-1-16(2-4-17)19-14-25-15-35-19/h1-6,12-15,32H,7-11H2,(H,26,27)(H,28,30)
InChIKeyLCEJSTKAQGTTQB-UHFFFAOYSA-N
MW541.61 g/mol
LogP2.84
Rot. Bonds6

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

N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide (PubChem CID 22277142) has the molecular formula C24H23N5O6S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide
PubChem CID22277142
Molecular FormulaC24H23N5O6S2
Molecular Weight541.61 g/mol
Exact Mass541.11
IUPAC NameN-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide
SMILESO=C(CC1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)c2cn[nH]c2)CCS1(=O)=O)NO
InChIInChI=1S/C24H23N5O6S2/c30-22(28-32)11-24(7-8-29(9-10-37(24,33)34)23(31)18-12-26-27-13-18)21-6-5-20(36-21)17-3-1-16(2-4-17)19-14-25-15-35-19/h1-6,12-15,32H,7-11H2,(H,26,27)(H,28,30)
InChIKeyLCEJSTKAQGTTQB-UHFFFAOYSA-N
XLogP2.84
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
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-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The IUPAC name of N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide (CID 22277142) is N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide.
What is the SMILES notation for N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The canonical SMILES for N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide is O=C(CC1(c2ccc(-c3ccc(-c4cnco4)cc3)s2)CCN(C(=O)c2cn[nH]c2)CCS1(=O)=O)NO.
What is the InChIKey of N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide?
The InChIKey is LCEJSTKAQGTTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S2/c30-22(28-32)11-24(7-8-29(9-10-37(24,33)34)23(31)18-12-26-27-13-18)21-6-5-20(36-21)17-3-1-16(2-4-17)19-14-25-15-35-19/h1-6,12-15,32H,7-11H2,(H,26,27)(H,28,30).
What are the key properties of N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide?
N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide has a molecular weight of 541.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(1H-pyrazole-4-carbonyl)-1,4-thiazepan-7-yl]acetamide is sourced from PubChem (CID 22277142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).