N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide

C22H18N4O5S2 — CID 171134722

IUPACN-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)C=C4SC(=O)NC4=O)c(C)o3)c2)s1
InChIInChI=1S/C22H18N4O5S2/c1-11-6-7-16(32-11)19(28)24-14-5-3-4-13(8-14)21-25-15(12(2)31-21)10-23-18(27)9-17-20(29)26-22(30)33-17/h3-9H,10H2,1-2H3,(H,23,27)(H,24,28)(H,26,29,30)
InChIKeyUXAJNHXIVQAKMP-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.76
Rot. Bonds6

About N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide

N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 171134722) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID171134722
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC NameN-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)C=C4SC(=O)NC4=O)c(C)o3)c2)s1
InChIInChI=1S/C22H18N4O5S2/c1-11-6-7-16(32-11)19(28)24-14-5-3-4-13(8-14)21-25-15(12(2)31-21)10-23-18(27)9-17-20(29)26-22(30)33-17/h3-9H,10H2,1-2H3,(H,23,27)(H,24,28)(H,26,29,30)
InChIKeyUXAJNHXIVQAKMP-UHFFFAOYSA-N
XLogP3.76
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[3-[5-methyl-4-[[4-(1,2,4-triazol-1-yl)butanoylamino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 26280392
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-phenylurea
CID 46344183
2,5-dimethyl-N-[3-[5-methyl-4-[[[(2R)-2-methylbutanoyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]furan-3-carboxamide
CID 42324291
N-[3-[5-methyl-4-[[[2-(3-methylphenyl)acetyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide
CID 42247588
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide
CID 71837338
4,5-dibromo-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 55856132
N-[3-[5-methyl-4-[(3-phenylprop-2-ynoylamino)methyl]-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide
CID 42213581
(2Z)-N-(3-bromophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809143
(2Z)-N-(3-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809115
N-[3-[4-[[[2-(2-chlorophenyl)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-methylbutanamide
CID 118754253
[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
CID 87953838
2-methyl-N-[3-[5-methyl-4-[[3-(2-oxopiperidin-1-yl)propanoylamino]methyl]-1,3-oxazol-2-yl]phenyl]furan-3-carboxamide
CID 118754272

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide (CID 171134722) is N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)C=C4SC(=O)NC4=O)c(C)o3)c2)s1.
What is the InChIKey of N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is UXAJNHXIVQAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c1-11-6-7-16(32-11)19(28)24-14-5-3-4-13(8-14)21-25-15(12(2)31-21)10-23-18(27)9-17-20(29)26-22(30)33-17/h3-9H,10H2,1-2H3,(H,23,27)(H,24,28)(H,26,29,30).
What are the key properties of N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide?
N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[[2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetyl]amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 171134722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).