N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide

C23H21N3O3S — CID 9423002

IUPACN-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(NC(=O)c4ccco4)cc3)sc2C)c1C
InChIInChI=1S/C23H21N3O3S/c1-12-19(14(3)27)13(2)24-20(12)21-15(4)30-23(26-21)16-7-9-17(10-8-16)25-22(28)18-6-5-11-29-18/h5-11,24H,1-4H3,(H,25,28)
InChIKeyVWFYECMPIKQLBT-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.78
Rot. Bonds5

About N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide

N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide (PubChem CID 9423002) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
PubChem CID9423002
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(NC(=O)c4ccco4)cc3)sc2C)c1C
InChIInChI=1S/C23H21N3O3S/c1-12-19(14(3)27)13(2)24-20(12)21-15(4)30-23(26-21)16-7-9-17(10-8-16)25-22(28)18-6-5-11-29-18/h5-11,24H,1-4H3,(H,25,28)
InChIKeyVWFYECMPIKQLBT-UHFFFAOYSA-N
XLogP5.78
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 954460
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
4-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108769922
N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 921718
N-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]furan-2-carboxamide
CID 154810998
N-[4-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
CID 32617949
N-[5-[(4-fluorophenyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 17491245
methyl 2-(furan-2-carbonylamino)-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131163

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide (CID 9423002) is N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide is CC(=O)c1c(C)[nH]c(-c2nc(-c3ccc(NC(=O)c4ccco4)cc3)sc2C)c1C.
What is the InChIKey of N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is VWFYECMPIKQLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-12-19(14(3)27)13(2)24-20(12)21-15(4)30-23(26-21)16-7-9-17(10-8-16)25-22(28)18-6-5-11-29-18/h5-11,24H,1-4H3,(H,25,28).
What are the key properties of N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide?
N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-5-methyl-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 9423002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).