[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

C19H23N5O8S2 — CID 22242994

IUPAC[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCN(CCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1
InChIInChI=1S/C19H23N5O8S2/c1-22(8-7-20-19(26)31-11-13-3-5-14(6-4-13)24(27)28)17(25)16-12-33-18(21-16)23-9-15(10-23)32-34(2,29)30/h3-6,12,15H,7-11H2,1-2H3,(H,20,26)
InChIKeyTYQJKYYMAIXDIG-UHFFFAOYSA-N
MW513.55 g/mol
LogP1.21
Rot. Bonds10

About [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (PubChem CID 22242994) has the molecular formula C19H23N5O8S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
PubChem CID22242994
Molecular FormulaC19H23N5O8S2
Molecular Weight513.55 g/mol
Exact Mass513.10
IUPAC Name[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCN(CCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1
InChIInChI=1S/C19H23N5O8S2/c1-22(8-7-20-19(26)31-11-13-3-5-14(6-4-13)24(27)28)17(25)16-12-33-18(21-16)23-9-15(10-23)32-34(2,29)30/h3-6,12,15H,7-11H2,1-2H3,(H,20,26)
InChIKeyTYQJKYYMAIXDIG-UHFFFAOYSA-N
XLogP1.21
TPSA161.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
CID 22243033
[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 90711972
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 173183411
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(cyanoamino)ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57114237
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625

Frequently Asked Questions

What is the IUPAC name of [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (CID 22242994) is [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is CN(CCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1.
What is the InChIKey of [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The InChIKey is TYQJKYYMAIXDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O8S2/c1-22(8-7-20-19(26)31-11-13-3-5-14(6-4-13)24(27)28)17(25)16-12-33-18(21-16)23-9-15(10-23)32-34(2,29)30/h3-6,12,15H,7-11H2,1-2H3,(H,20,26).
What are the key properties of [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate has a molecular weight of 513.55 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 22242994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).