N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H17N7O3S — CID 112804828

IUPACN-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cn2c(CN(C)C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)c(C)nc2s1
InChIInChI=1S/C18H17N7O3S/c1-11-7-23-16(12(2)21-18(23)29-11)8-22(3)17(26)13-4-5-14(15(6-13)25(27)28)24-10-19-9-20-24/h4-7,9-10H,8H2,1-3H3
InChIKeyNISHJHDLDPGMMD-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.77
Rot. Bonds5

About N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 112804828) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID112804828
Molecular FormulaC18H17N7O3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC NameN-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cn2c(CN(C)C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)c(C)nc2s1
InChIInChI=1S/C18H17N7O3S/c1-11-7-23-16(12(2)21-18(23)29-11)8-22(3)17(26)13-4-5-14(15(6-13)25(27)28)24-10-19-9-20-24/h4-7,9-10H,8H2,1-3H3
InChIKeyNISHJHDLDPGMMD-UHFFFAOYSA-N
XLogP2.77
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 33163839
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25163444
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31801115
4-(difluoromethylsulfonyl)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methylbenzamide
CID 112803432
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 112810121
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 112804828) is N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1cn2c(CN(C)C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)c(C)nc2s1.
What is the InChIKey of N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is NISHJHDLDPGMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S/c1-11-7-23-16(12(2)21-18(23)29-11)8-22(3)17(26)13-4-5-14(15(6-13)25(27)28)24-10-19-9-20-24/h4-7,9-10H,8H2,1-3H3.
What are the key properties of N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 411.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 112804828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).