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

C22H21FN4O3S — CID 55611132

IUPACN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(Cc2cnc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)s2)cc1F
InChIInChI=1S/C22H21FN4O3S/c1-14-4-5-15(11-18(14)23)10-17-13-24-22(31-17)25-21(28)16-6-7-19(20(12-16)27(29)30)26-8-2-3-9-26/h4-7,11-13H,2-3,8-10H2,1H3,(H,24,25,28)
InChIKeyIZIUMQZGTMQHCG-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.94
Rot. Bonds6

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

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55611132) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55611132
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(Cc2cnc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)s2)cc1F
InChIInChI=1S/C22H21FN4O3S/c1-14-4-5-15(11-18(14)23)10-17-13-24-22(31-17)25-21(28)16-6-7-19(20(12-16)27(29)30)26-8-2-3-9-26/h4-7,11-13H,2-3,8-10H2,1H3,(H,24,25,28)
InChIKeyIZIUMQZGTMQHCG-UHFFFAOYSA-N
XLogP4.94
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 37149125
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55653288
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55775102
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 119032325

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55611132) is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc(Cc2cnc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)s2)cc1F.
What is the InChIKey of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is IZIUMQZGTMQHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-4-5-15(11-18(14)23)10-17-13-24-22(31-17)25-21(28)16-6-7-19(20(12-16)27(29)30)26-8-2-3-9-26/h4-7,11-13H,2-3,8-10H2,1H3,(H,24,25,28).
What are the key properties of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55611132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).