2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide

C37H54N10O4S4 — CID 59707810

IUPAC2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)C(=O)c1sc(Nc2nc(C(C)(C)c3nc(Nc4nc(C)c(C(=O)N(CC)CC)s4)sc3C(=O)N(CC)CC)c(C(=O)N(CC)CC)s2)nc1C
InChIInChI=1S/C37H54N10O4S4/c1-13-44(14-2)29(48)23-21(9)38-33(52-23)42-35-40-27(25(54-35)31(50)46(17-5)18-6)37(11,12)28-26(32(51)47(19-7)20-8)55-36(41-28)43-34-39-22(10)24(53-34)30(49)45(15-3)16-4/h13-20H2,1-12H3,(H,38,40,42)(H,39,41,43)
InChIKeyKBRFZKHFLPLWAN-UHFFFAOYSA-N
MW831.17 g/mol
LogP7.87
Rot. Bonds18

About 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide

2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 59707810) has the molecular formula C37H54N10O4S4 and a molecular weight of 831.17 g/mol. Its IUPAC name is 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID59707810
Molecular FormulaC37H54N10O4S4
Molecular Weight831.17 g/mol
Exact Mass830.32
IUPAC Name2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)C(=O)c1sc(Nc2nc(C(C)(C)c3nc(Nc4nc(C)c(C(=O)N(CC)CC)s4)sc3C(=O)N(CC)CC)c(C(=O)N(CC)CC)s2)nc1C
InChIInChI=1S/C37H54N10O4S4/c1-13-44(14-2)29(48)23-21(9)38-33(52-23)42-35-40-27(25(54-35)31(50)46(17-5)18-6)37(11,12)28-26(32(51)47(19-7)20-8)55-36(41-28)43-34-39-22(10)24(53-34)30(49)45(15-3)16-4/h13-20H2,1-12H3,(H,38,40,42)(H,39,41,43)
InChIKeyKBRFZKHFLPLWAN-UHFFFAOYSA-N
XLogP7.87
TPSA156.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.17
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide (CID 59707810) is 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide is CCN(CC)C(=O)c1sc(Nc2nc(C(C)(C)c3nc(Nc4nc(C)c(C(=O)N(CC)CC)s4)sc3C(=O)N(CC)CC)c(C(=O)N(CC)CC)s2)nc1C.
What is the InChIKey of 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KBRFZKHFLPLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N10O4S4/c1-13-44(14-2)29(48)23-21(9)38-33(52-23)42-35-40-27(25(54-35)31(50)46(17-5)18-6)37(11,12)28-26(32(51)47(19-7)20-8)55-36(41-28)43-34-39-22(10)24(53-34)30(49)45(15-3)16-4/h13-20H2,1-12H3,(H,38,40,42)(H,39,41,43).
What are the key properties of 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide?
2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 831.17 g/mol, XLogP of 7.87, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59707810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).