[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid

C22H31N5O7S — CID 87741931

IUPAC[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid
SMILESCOC(CN(CCc1ccc(CCc2csc(NC(C)=O)n2)cc1)C(NC(=O)O)NC(=O)O)OC
InChIInChI=1S/C22H31N5O7S/c1-14(28)23-20-24-17(13-35-20)9-8-15-4-6-16(7-5-15)10-11-27(12-18(33-2)34-3)19(25-21(29)30)26-22(31)32/h4-7,13,18-19,25-26H,8-12H2,1-3H3,(H,29,30)(H,31,32)(H,23,24,28)
InChIKeyLHFLSIXJOIRANN-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.17
Rot. Bonds14

About [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid

[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid (PubChem CID 87741931) has the molecular formula C22H31N5O7S and a molecular weight of 509.59 g/mol. Its IUPAC name is [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

Compound Name[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid
PubChem CID87741931
Molecular FormulaC22H31N5O7S
Molecular Weight509.59 g/mol
Exact Mass509.19
IUPAC Name[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid
SMILESCOC(CN(CCc1ccc(CCc2csc(NC(C)=O)n2)cc1)C(NC(=O)O)NC(=O)O)OC
InChIInChI=1S/C22H31N5O7S/c1-14(28)23-20-24-17(13-35-20)9-8-15-4-6-16(7-5-15)10-11-27(12-18(33-2)34-3)19(25-21(29)30)26-22(31)32/h4-7,13,18-19,25-26H,8-12H2,1-3H3,(H,29,30)(H,31,32)(H,23,24,28)
InChIKeyLHFLSIXJOIRANN-UHFFFAOYSA-N
XLogP2.17
TPSA162.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
CID 87596945
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87597071
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
CID 87597745
2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(1H-imidazol-2-yl)acetamide
CID 59650859
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
CID 87522165
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084

Frequently Asked Questions

What is the IUPAC name of [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid?
The IUPAC name of [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid (CID 87741931) is [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid.
What is the SMILES notation for [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid?
The canonical SMILES for [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid is COC(CN(CCc1ccc(CCc2csc(NC(C)=O)n2)cc1)C(NC(=O)O)NC(=O)O)OC.
What is the InChIKey of [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid?
The InChIKey is LHFLSIXJOIRANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O7S/c1-14(28)23-20-24-17(13-35-20)9-8-15-4-6-16(7-5-15)10-11-27(12-18(33-2)34-3)19(25-21(29)30)26-22(31)32/h4-7,13,18-19,25-26H,8-12H2,1-3H3,(H,29,30)(H,31,32)(H,23,24,28).
What are the key properties of [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid?
[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid has a molecular weight of 509.59 g/mol, XLogP of 2.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 87741931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).