3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

C20H27N5O4S — CID 14183678

IUPAC3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27N5O4S/c26-18-20(7-1-2-8-20)30-19(27)24(18)11-4-3-10-22-12-14-23(15-13-22)17-16(25(28)29)6-5-9-21-17/h5-6,9H,1-4,7-8,10-15H2
InChIKeyWFEOSUOHPMGASR-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.90
Rot. Bonds7

About 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 14183678) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
PubChem CID14183678
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27N5O4S/c26-18-20(7-1-2-8-20)30-19(27)24(18)11-4-3-10-22-12-14-23(15-13-22)17-16(25(28)29)6-5-9-21-17/h5-6,9H,1-4,7-8,10-15H2
InChIKeyWFEOSUOHPMGASR-UHFFFAOYSA-N
XLogP2.90
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione (CID 14183678) is 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione is O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is WFEOSUOHPMGASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c26-18-20(7-1-2-8-20)30-19(27)24(18)11-4-3-10-22-12-14-23(15-13-22)17-16(25(28)29)6-5-9-21-17/h5-6,9H,1-4,7-8,10-15H2.
What are the key properties of 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione?
3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 433.53 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 14183678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).