N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C26H24N4O3S — CID 98430458

IUPACN-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCc1cc(-c2csc(NC(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H24N4O3S/c1-14-10-19(15(2)30(14)18-6-4-3-5-7-18)20-13-34-26(27-20)28-21(31)12-29-24(32)22-16-8-9-17(11-16)23(22)25(29)33/h3-10,13,16-17,22-23H,11-12H2,1-2H3,(H,27,28,31)/t16-,17-,22+,23+/m0/s1
InChIKeyHKMWQZDSVQYWRS-ZCVTWQBDSA-N
MW472.57 g/mol
LogP3.96
Rot. Bonds5

About N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98430458) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98430458
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCc1cc(-c2csc(NC(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H24N4O3S/c1-14-10-19(15(2)30(14)18-6-4-3-5-7-18)20-13-34-26(27-20)28-21(31)12-29-24(32)22-16-8-9-17(11-16)23(22)25(29)33/h3-10,13,16-17,22-23H,11-12H2,1-2H3,(H,27,28,31)/t16-,17-,22+,23+/m0/s1
InChIKeyHKMWQZDSVQYWRS-ZCVTWQBDSA-N
XLogP3.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98423839
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98208620
(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2458276
N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 2456868
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98208541
N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5184986
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)acetamide
CID 98139003
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98433212
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11918014
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55673240
N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 24595472

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98430458) is N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is Cc1cc(-c2csc(NC(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)n2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is HKMWQZDSVQYWRS-ZCVTWQBDSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-14-10-19(15(2)30(14)18-6-4-3-5-7-18)20-13-34-26(27-20)28-21(31)12-29-24(32)22-16-8-9-17(11-16)23(22)25(29)33/h3-10,13,16-17,22-23H,11-12H2,1-2H3,(H,27,28,31)/t16-,17-,22+,23+/m0/s1.
What are the key properties of N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98430458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).