tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid

C48H57Cl4N5O5S4 — CID 167534106

About tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid

tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 167534106) has the molecular formula C48H57Cl4N5O5S4 and a molecular weight of 1054.09 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid
• PubChem CID: 167534106
• Molecular Formula: C48H57Cl4N5O5S4
• Molecular Weight: 1054.09 g/mol
• Exact Mass: 1051.20
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCN.CC(C)Cc1sc(Cc2ccsc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.CCCNC(=O)c1sccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
• InChI: InChI=1S/C22H24Cl2N2OS2.C19H17Cl2NO2S2.C7H16N2O2/c1-4-8-25-22(27)21-15(7-9-28-21)12-19-26-20(18(29-19)10-13(2)3)14-5-6-16(23)17(24)11-14;1-10(2)7-15-17(11-3-4-13(20)14(21)8-11)22-16(26-15)9-12-5-6-25-18(12)19(23)24;1-7(2,3)11-6(10)9-5-4-8/h5-7,9,11,13H,4,8,10,12H2,1-3H3,(H,25,27);3-6,8,10H,7,9H2,1-2H3,(H,23,24);4-5,8H2,1-3H3,(H,9,10)
• InChIKey: AIVGKXVXKRLPOV-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 156.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.09
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid (CID 167534106) is tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)NCCN.CC(C)Cc1sc(Cc2ccsc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.CCCNC(=O)c1sccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid?

The InChIKey is AIVGKXVXKRLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2OS2.C19H17Cl2NO2S2.C7H16N2O2/c1-4-8-25-22(27)21-15(7-9-28-21)12-19-26-20(18(29-19)10-13(2)3)14-5-6-16(23)17(24)11-14;1-10(2)7-15-17(11-3-4-13(20)14(21)8-11)22-16(26-15)9-12-5-6-25-18(12)19(23)24;1-7(2,3)11-6(10)9-5-4-8/h5-7,9,11,13H,4,8,10,12H2,1-3H3,(H,25,27);3-6,8,10H,7,9H2,1-2H3,(H,23,24);4-5,8H2,1-3H3,(H,9,10).

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid?

tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 1054.09 g/mol, XLogP of 14.24, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167534106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).