N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide

C20H21N5O5S2 — CID 16963337

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C20H21N5O5S2/c1-12(26)22-10-14-4-6-18(32-14)17-11-31-20(23-17)24-19(27)15-9-13(25(28)29)3-5-16(15)21-7-8-30-2/h3-6,9,11,21H,7-8,10H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyXTRVJCYLVRTSOM-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.73
Rot. Bonds10

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 16963337) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
PubChem CID16963337
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1
InChIInChI=1S/C20H21N5O5S2/c1-12(26)22-10-14-4-6-18(32-14)17-11-31-20(23-17)24-19(27)15-9-13(25(28)29)3-5-16(15)21-7-8-30-2/h3-6,9,11,21H,7-8,10H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyXTRVJCYLVRTSOM-UHFFFAOYSA-N
XLogP3.73
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.73
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-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 16963194
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963254
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963342
2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide
CID 24532528
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-cyanophenyl)benzamide
CID 33002723
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963292
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(N-methylanilino)benzamide
CID 55756263
methyl 6-[[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 30749165
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide
CID 55372945
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 55372926

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 16963337) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
The InChIKey is XTRVJCYLVRTSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-12(26)22-10-14-4-6-18(32-14)17-11-31-20(23-17)24-19(27)15-9-13(25(28)29)3-5-16(15)21-7-8-30-2/h3-6,9,11,21H,7-8,10H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 475.55 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).