N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide

C20H20N4O4S — CID 69168139

IUPACN-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide
SMILESCc1ccc(N(Cc2cnc(N3CCCC3)s2)C(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-14-4-6-15(7-5-14)23(19(25)17-8-9-18(28-17)24(26)27)13-16-12-21-20(29-16)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyOLLCOSCMLGGPTH-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.40
Rot. Bonds6

About N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide

N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide (PubChem CID 69168139) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide
PubChem CID69168139
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide
SMILESCc1ccc(N(Cc2cnc(N3CCCC3)s2)C(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-14-4-6-15(7-5-14)23(19(25)17-8-9-18(28-17)24(26)27)13-16-12-21-20(29-16)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyOLLCOSCMLGGPTH-UHFFFAOYSA-N
XLogP4.40
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide (CID 69168139) is N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide is Cc1ccc(N(Cc2cnc(N3CCCC3)s2)C(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide?
The InChIKey is OLLCOSCMLGGPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-14-4-6-15(7-5-14)23(19(25)17-8-9-18(28-17)24(26)27)13-16-12-21-20(29-16)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide?
N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 69168139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).