[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone

C23H33N3O4S — CID 112767115

IUPAC[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H33N3O4S/c1-17(2)10-15-31-21-7-6-19(16-20(21)26(29)30)23(28)25-13-8-18(9-14-25)22(27)24-11-4-3-5-12-24/h6-7,16-18H,3-5,8-15H2,1-2H3
InChIKeyOVTQYTULNZZPBT-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.60
Rot. Bonds7

About [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone

[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 112767115) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID112767115
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H33N3O4S/c1-17(2)10-15-31-21-7-6-19(16-20(21)26(29)30)23(28)25-13-8-18(9-14-25)22(27)24-11-4-3-5-12-24/h6-7,16-18H,3-5,8-15H2,1-2H3
InChIKeyOVTQYTULNZZPBT-UHFFFAOYSA-N
XLogP4.60
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
azepan-1-yl-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]methanone
CID 55408103
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone (CID 112767115) is [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone is CC(C)CCSc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is OVTQYTULNZZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-17(2)10-15-31-21-7-6-19(16-20(21)26(29)30)23(28)25-13-8-18(9-14-25)22(27)24-11-4-3-5-12-24/h6-7,16-18H,3-5,8-15H2,1-2H3.
What are the key properties of [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone?
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 447.60 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 112767115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).