2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate

C26H30N4O4S — CID 121290593

IUPAC2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OCC(C)C)CC2)ccc1NOSc1cccc2cccnc12
InChIInChI=1S/C26H30N4O4S/c1-18(2)17-33-26(32)30-14-12-29(13-15-30)25(31)21-9-10-22(19(3)16-21)28-34-35-23-8-4-6-20-7-5-11-27-24(20)23/h4-11,16,18,28H,12-15,17H2,1-3H3
InChIKeyPEJCOZKJPIDJIP-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.14
Rot. Bonds7

About 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate

2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate (PubChem CID 121290593) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate
PubChem CID121290593
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OCC(C)C)CC2)ccc1NOSc1cccc2cccnc12
InChIInChI=1S/C26H30N4O4S/c1-18(2)17-33-26(32)30-14-12-29(13-15-30)25(31)21-9-10-22(19(3)16-21)28-34-35-23-8-4-6-20-7-5-11-27-24(20)23/h4-11,16,18,28H,12-15,17H2,1-3H3
InChIKeyPEJCOZKJPIDJIP-UHFFFAOYSA-N
XLogP5.14
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
CID 51130465
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
ethyl 4-[2-(quinolin-8-ylamino)acetyl]piperazine-1-carboxylate
CID 109003913
cyclopentyl 4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634947
1-[4-[2-(quinolin-8-ylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169103
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
CID 108567941
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
oxolan-2-ylmethyl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59635187
N-[2-methyl-4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634797

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate (CID 121290593) is 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate is Cc1cc(C(=O)N2CCN(C(=O)OCC(C)C)CC2)ccc1NOSc1cccc2cccnc12.
What is the InChIKey of 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is PEJCOZKJPIDJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18(2)17-33-26(32)30-14-12-29(13-15-30)25(31)21-9-10-22(19(3)16-21)28-34-35-23-8-4-6-20-7-5-11-27-24(20)23/h4-11,16,18,28H,12-15,17H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-methyl-4-(quinolin-8-ylsulfanyloxyamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 121290593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).