N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C20H18N4O3S — CID 71803198

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C20H18N4O3S/c1-14-17(28-20(23-14)24-11-5-6-12-24)19(26)22-10-4-7-13-27-16-9-3-2-8-15(16)18(21)25/h2-3,5-6,8-9,11-12H,10,13H2,1H3,(H2,21,25)(H,22,26)
InChIKeyCOSWPFANNDYHQV-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.15
Rot. Bonds6

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 71803198) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID71803198
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C20H18N4O3S/c1-14-17(28-20(23-14)24-11-5-6-12-24)19(26)22-10-4-7-13-27-16-9-3-2-8-15(16)18(21)25/h2-3,5-6,8-9,11-12H,10,13H2,1H3,(H2,21,25)(H,22,26)
InChIKeyCOSWPFANNDYHQV-UHFFFAOYSA-N
XLogP2.15
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71802921
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
CID 71803293
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 90574533
2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
CID 90580568
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 42581776
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90580413
4-methyl-N-(3-phenylpropyl)-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 20889831
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 71803198) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccccc1C(N)=O.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is COSWPFANNDYHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-14-17(28-20(23-14)24-11-5-6-12-24)19(26)22-10-4-7-13-27-16-9-3-2-8-15(16)18(21)25/h2-3,5-6,8-9,11-12H,10,13H2,1H3,(H2,21,25)(H,22,26).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71803198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).