N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide

C19H19N5O4S — CID 51048789

IUPACN-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C19H19N5O4S/c25-18(20-12-17-22-15-7-1-2-8-16(15)23-17)19(26)21-13-5-3-6-14(11-13)24-9-4-10-29(24,27)28/h1-3,5-8,11H,4,9-10,12H2,(H,20,25)(H,21,26)(H,22,23)
InChIKeyPTLJXXRNBSCXIU-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.36
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide

N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide (PubChem CID 51048789) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide
PubChem CID51048789
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C19H19N5O4S/c25-18(20-12-17-22-15-7-1-2-8-16(15)23-17)19(26)21-13-5-3-6-14(11-13)24-9-4-10-29(24,27)28/h1-3,5-8,11H,4,9-10,12H2,(H,20,25)(H,21,26)(H,22,23)
InChIKeyPTLJXXRNBSCXIU-UHFFFAOYSA-N
XLogP1.36
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methoxyethyl)oxamide
CID 7638922
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 71828383
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110621336
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86830727
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
CID 166415169
2-(1,3-dioxoisoindol-2-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 7483167
1-(1H-benzimidazol-2-ylmethyl)-3-(3-ethylphenyl)urea
CID 3844150
2-(4-benzylpiperazin-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 112824184
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 7638801
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 117093184
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(4-methylphenyl)butanamide
CID 110302263
3-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-N-phenylbenzamide
CID 46475375

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide (CID 51048789) is N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide is O=C(NCc1nc2ccccc2[nH]1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide?
The InChIKey is PTLJXXRNBSCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c25-18(20-12-17-22-15-7-1-2-8-16(15)23-17)19(26)21-13-5-3-6-14(11-13)24-9-4-10-29(24,27)28/h1-3,5-8,11H,4,9-10,12H2,(H,20,25)(H,21,26)(H,22,23).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide?
N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide has a molecular weight of 413.46 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide is sourced from PubChem (CID 51048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).