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

C15H17N3O3S2 — CID 27538967

IUPACN-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)NCC(C)C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H17N3O3S2/c1-9(2)7-16-14(19)11-4-5-13(12(6-11)18(20)21)23-15-17-10(3)8-22-15/h4-6,8-9H,7H2,1-3H3,(H,16,19)
InChIKeyYPFXWZKDEYHMEK-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.90
Rot. Bonds6

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

N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 27538967) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID27538967
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC NameN-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)NCC(C)C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H17N3O3S2/c1-9(2)7-16-14(19)11-4-5-13(12(6-11)18(20)21)23-15-17-10(3)8-22-15/h4-6,8-9H,7H2,1-3H3,(H,16,19)
InChIKeyYPFXWZKDEYHMEK-UHFFFAOYSA-N
XLogP3.90
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
N-(1-hydroxy-3-methylpentan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 75440728
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 97332704
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926
N-(5-methyl-1H-pyrazol-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55866904
2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
CID 122111889
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
N-[4-(2-methylpiperidin-1-yl)butyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55987779
N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55613804
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide
CID 55619902

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 27538967) is N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1csc(Sc2ccc(C(=O)NCC(C)C)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is YPFXWZKDEYHMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-9(2)7-16-14(19)11-4-5-13(12(6-11)18(20)21)23-15-17-10(3)8-22-15/h4-6,8-9H,7H2,1-3H3,(H,16,19).
What are the key properties of N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 351.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 27538967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).