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

C27H24N4O3S — CID 108747866

IUPACN-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H24N4O3S/c1-18-25(29-27(35-18)20-7-3-2-4-8-20)19-9-12-22(13-10-19)28-26(32)21-11-14-23(24(17-21)31(33)34)30-15-5-6-16-30/h2-4,7-14,17H,5-6,15-16H2,1H3,(H,28,32)
InChIKeySSBWJYIEFIVOBS-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.55
Rot. Bonds6

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

N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 108747866) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID108747866
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H24N4O3S/c1-18-25(29-27(35-18)20-7-3-2-4-8-20)19-9-12-22(13-10-19)28-26(32)21-11-14-23(24(17-21)31(33)34)30-15-5-6-16-30/h2-4,7-14,17H,5-6,15-16H2,1H3,(H,28,32)
InChIKeySSBWJYIEFIVOBS-UHFFFAOYSA-N
XLogP6.55
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.55
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

3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795452
3,4-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108747881
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
4-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108769922
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 54858330
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
CID 4221271
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 108747866) is N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is SSBWJYIEFIVOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-25(29-27(35-18)20-7-3-2-4-8-20)19-9-12-22(13-10-19)28-26(32)21-11-14-23(24(17-21)31(33)34)30-15-5-6-16-30/h2-4,7-14,17H,5-6,15-16H2,1H3,(H,28,32).
What are the key properties of N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 484.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 108747866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).