6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate

C22H31N5O6S — CID 162675405

IUPAC6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate
SMILESO=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1
InChIInChI=1S/C22H31N5O6S/c28-19(23-11-14-26-12-3-4-13-26)9-10-20(29)32-15-5-1-2-6-16-34-18-8-7-17(27(30)31)21-22(18)25-33-24-21/h7-8H,1-6,9-16H2,(H,23,28)
InChIKeyUFHFXVAGMNQCFF-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.32
Rot. Bonds15

About 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate

6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate (PubChem CID 162675405) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate.

Molecular Properties

Compound Name6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate
PubChem CID162675405
Molecular FormulaC22H31N5O6S
Molecular Weight493.59 g/mol
Exact Mass493.20
IUPAC Name6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate
SMILESO=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1
InChIInChI=1S/C22H31N5O6S/c28-19(23-11-14-26-12-3-4-13-26)9-10-20(29)32-15-5-1-2-6-16-34-18-8-7-17(27(30)31)21-22(18)25-33-24-21/h7-8H,1-6,9-16H2,(H,23,28)
InChIKeyUFHFXVAGMNQCFF-UHFFFAOYSA-N
XLogP3.32
TPSA140.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide
CID 71818250
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
5-hydrazinyl-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62640963
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62642033
2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
CID 143931061
(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
CID 10497965
N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide
CID 44634140
[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 172677172
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate
CID 176809659

Frequently Asked Questions

What is the IUPAC name of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?
The IUPAC name of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate (CID 162675405) is 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate.
What is the SMILES notation for 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?
The canonical SMILES for 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate is O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1.
What is the InChIKey of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?
The InChIKey is UFHFXVAGMNQCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S/c28-19(23-11-14-26-12-3-4-13-26)9-10-20(29)32-15-5-1-2-6-16-34-18-8-7-17(27(30)31)21-22(18)25-33-24-21/h7-8H,1-6,9-16H2,(H,23,28).
What are the key properties of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate?
6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate has a molecular weight of 493.59 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexyl 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate is sourced from PubChem (CID 162675405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).