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

C24H26N4O4S2 — CID 55946465

IUPACN-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3ccc(Sc4nc(C)cs4)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C24H26N4O4S2/c1-16-15-33-24(25-16)34-22-7-6-18(13-21(22)28(30)31)23(29)26-19-8-10-27(11-9-19)14-17-4-3-5-20(12-17)32-2/h3-7,12-13,15,19H,8-11,14H2,1-2H3,(H,26,29)
InChIKeyUJAUAAXPXLQGHY-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.91
Rot. Bonds8

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

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55946465) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55946465
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3ccc(Sc4nc(C)cs4)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C24H26N4O4S2/c1-16-15-33-24(25-16)34-22-7-6-18(13-21(22)28(30)31)23(29)26-19-8-10-27(11-9-19)14-17-4-3-5-20(12-17)32-2/h3-7,12-13,15,19H,8-11,14H2,1-2H3,(H,26,29)
InChIKeyUJAUAAXPXLQGHY-UHFFFAOYSA-N
XLogP4.91
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.91
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

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-propan-2-ylsulfonylbenzamide
CID 55945588
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693300
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
3-methoxy-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134802039
N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55987779
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 67943148
6-(3-bromophenoxy)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 55946355
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 55946465) is N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is COc1cccc(CN2CCC(NC(=O)c3ccc(Sc4nc(C)cs4)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is UJAUAAXPXLQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-16-15-33-24(25-16)34-22-7-6-18(13-21(22)28(30)31)23(29)26-19-8-10-27(11-9-19)14-17-4-3-5-20(12-17)32-2/h3-7,12-13,15,19H,8-11,14H2,1-2H3,(H,26,29).
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 498.63 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55946465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).