(4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide

C20H26N4O6S — CID 95278861

IUPAC(4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CSCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H26N4O6S/c1-13(2)7-8-21-19(26)16-11-31-12-23(16)18(25)4-3-9-22-15-6-5-14(24(28)29)10-17(15)30-20(22)27/h5-6,10,13,16H,3-4,7-9,11-12H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeySCZKMVHYUFREAZ-INIZCTEOSA-N
MW450.52 g/mol
LogP2.35
Rot. Bonds9

About (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 95278861) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID95278861
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name(4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CSCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H26N4O6S/c1-13(2)7-8-21-19(26)16-11-31-12-23(16)18(25)4-3-9-22-15-6-5-14(24(28)29)10-17(15)30-20(22)27/h5-6,10,13,16H,3-4,7-9,11-12H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeySCZKMVHYUFREAZ-INIZCTEOSA-N
XLogP2.35
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one;hydrochloride
CID 119467229
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide (CID 95278861) is (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide is CC(C)CCNC(=O)[C@@H]1CSCN1C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is SCZKMVHYUFREAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-13(2)7-8-21-19(26)16-11-31-12-23(16)18(25)4-3-9-22-15-6-5-14(24(28)29)10-17(15)30-20(22)27/h5-6,10,13,16H,3-4,7-9,11-12H2,1-2H3,(H,21,26)/t16-/m0/s1.
What are the key properties of (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-methylbutyl)-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95278861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).