[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C22H22N4O3S — CID 133287037

IUPAC[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(-c2ccccc2)sc1CNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C22H22N4O3S/c1-15-20(30-21(24-15)16-7-3-2-4-8-16)14-23-17-9-10-19(26(28)29)18(13-17)22(27)25-11-5-6-12-25/h2-4,7-10,13,23H,5-6,11-12,14H2,1H3
InChIKeyNORNZCVKRLNTOJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.87
Rot. Bonds6

About [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133287037) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133287037
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(-c2ccccc2)sc1CNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C22H22N4O3S/c1-15-20(30-21(24-15)16-7-3-2-4-8-16)14-23-17-9-10-19(26(28)29)18(13-17)22(27)25-11-5-6-12-25/h2-4,7-10,13,23H,5-6,11-12,14H2,1H3
InChIKeyNORNZCVKRLNTOJ-UHFFFAOYSA-N
XLogP4.87
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.87
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

[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 133329195
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1-piperidin-1-ylethanone
CID 110328829
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133287037) is [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is Cc1nc(-c2ccccc2)sc1CNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NORNZCVKRLNTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-20(30-21(24-15)16-7-3-2-4-8-16)14-23-17-9-10-19(26(28)29)18(13-17)22(27)25-11-5-6-12-25/h2-4,7-10,13,23H,5-6,11-12,14H2,1H3.
What are the key properties of [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 422.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133287037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).