tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate

C21H29N3O5S2 — CID 157180972

IUPACtert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)OC(C)(C)C)nc1C(=O)CS(N)(=O)=O
InChIInChI=1S/C21H29N3O5S2/c1-15-19(17(25)14-31(22,27)28)23-18(30-15)13-24(20(26)29-21(2,3)4)12-8-11-16-9-6-5-7-10-16/h5-7,9-10H,8,11-14H2,1-4H3,(H2,22,27,28)
InChIKeyAOOHPBPUTOXXGP-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.29
Rot. Bonds9

About tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate

tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate (PubChem CID 157180972) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
PubChem CID157180972
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC Nametert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)OC(C)(C)C)nc1C(=O)CS(N)(=O)=O
InChIInChI=1S/C21H29N3O5S2/c1-15-19(17(25)14-31(22,27)28)23-18(30-15)13-24(20(26)29-21(2,3)4)12-8-11-16-9-6-5-7-10-16/h5-7,9-10H,8,11-14H2,1-4H3,(H2,22,27,28)
InChIKeyAOOHPBPUTOXXGP-UHFFFAOYSA-N
XLogP3.29
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70348111
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
N-(dimethylsulfamoyl)-5-methyl-2-[[3-phenylpropyl-[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 70349195
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 162167645
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 70349241
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate (CID 157180972) is tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate is Cc1sc(CN(CCCc2ccccc2)C(=O)OC(C)(C)C)nc1C(=O)CS(N)(=O)=O.
What is the InChIKey of tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate?
The InChIKey is AOOHPBPUTOXXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-15-19(17(25)14-31(22,27)28)23-18(30-15)13-24(20(26)29-21(2,3)4)12-8-11-16-9-6-5-7-10-16/h5-7,9-10H,8,11-14H2,1-4H3,(H2,22,27,28).
What are the key properties of tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate?
tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 467.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 157180972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).