N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

C21H28N4O3S2 — CID 55987779

IUPACN-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)NCCCCN3CCCCC3C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H28N4O3S2/c1-15-14-29-21(23-15)30-19-9-8-17(13-18(19)25(27)28)20(26)22-10-4-6-12-24-11-5-3-7-16(24)2/h8-9,13-14,16H,3-7,10-12H2,1-2H3,(H,22,26)
InChIKeyGNFZPFIXUZWVFN-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.90
Rot. Bonds9

About N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55987779) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55987779
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC NameN-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)NCCCCN3CCCCC3C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H28N4O3S2/c1-15-14-29-21(23-15)30-19-9-8-17(13-18(19)25(27)28)20(26)22-10-4-6-12-24-11-5-3-7-16(24)2/h8-9,13-14,16H,3-7,10-12H2,1-2H3,(H,22,26)
InChIKeyGNFZPFIXUZWVFN-UHFFFAOYSA-N
XLogP4.90
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693300
N-cyclohexyl-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27670596
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 119374541
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
(4-methyl-1,4-diazepan-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 78769441
(4-aminopiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119374540
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-methylsulfonylbenzamide
CID 9473048

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 55987779) is N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1csc(Sc2ccc(C(=O)NCCCCN3CCCCC3C)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is GNFZPFIXUZWVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-15-14-29-21(23-15)30-19-9-8-17(13-18(19)25(27)28)20(26)22-10-4-6-12-24-11-5-3-7-16(24)2/h8-9,13-14,16H,3-7,10-12H2,1-2H3,(H,22,26).
What are the key properties of N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 448.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55987779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).