2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

C14H18ClN5O5S2 — CID 119694581

IUPAC2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2csc(CN)n2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H17N5O5S2.ClH/c1-26(23,24)9-2-3-10(12(6-9)19(21)22)16-4-5-17-14(20)11-8-25-13(7-15)18-11;/h2-3,6,8,16H,4-5,7,15H2,1H3,(H,17,20);1H
InChIKeyZFQFFBQVPJDUPF-UHFFFAOYSA-N
MW435.92 g/mol
LogP1.18
Rot. Bonds8

About 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119694581) has the molecular formula C14H18ClN5O5S2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119694581
Molecular FormulaC14H18ClN5O5S2
Molecular Weight435.92 g/mol
Exact Mass435.04
IUPAC Name2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2csc(CN)n2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H17N5O5S2.ClH/c1-26(23,24)9-2-3-10(12(6-9)19(21)22)16-4-5-17-14(20)11-8-25-13(7-15)18-11;/h2-3,6,8,16H,4-5,7,15H2,1H3,(H,17,20);1H
InChIKeyZFQFFBQVPJDUPF-UHFFFAOYSA-N
XLogP1.18
TPSA157.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-(4-ethylphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide
CID 24517094
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18286310
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
2-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119763190
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119694581) is 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is CS(=O)(=O)c1ccc(NCCNC(=O)c2csc(CN)n2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is ZFQFFBQVPJDUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S2.ClH/c1-26(23,24)9-2-3-10(12(6-9)19(21)22)16-4-5-17-14(20)11-8-25-13(7-15)18-11;/h2-3,6,8,16H,4-5,7,15H2,1H3,(H,17,20);1H.
What are the key properties of 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119694581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).