1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane

C33H49N7O2S — CID 178018874

IUPAC1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
SMILESCC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(n2cc(CCC3CCNCC3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C31H43N7O2S.C2H6/c1-21-27(41-20-34-21)24-10-7-23(8-11-24)18-33-29(39)26-6-5-17-37(26)30(40)28(31(2,3)4)38-19-25(35-36-38)12-9-22-13-15-32-16-14-22;1-2/h7-8,10-11,19-20,22,26,28,32H,5-6,9,12-18H2,1-4H3,(H,33,39);1-2H3
InChIKeyYCGNJVXMUJYHGC-UHFFFAOYSA-N
MW607.87 g/mol
LogP5.56
Rot. Bonds9

About 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane

1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 178018874) has the molecular formula C33H49N7O2S and a molecular weight of 607.87 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
PubChem CID178018874
Molecular FormulaC33H49N7O2S
Molecular Weight607.87 g/mol
Exact Mass607.37
IUPAC Name1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
SMILESCC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(n2cc(CCC3CCNCC3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C31H43N7O2S.C2H6/c1-21-27(41-20-34-21)24-10-7-23(8-11-24)18-33-29(39)26-6-5-17-37(26)30(40)28(31(2,3)4)38-19-25(35-36-38)12-9-22-13-15-32-16-14-22;1-2/h7-8,10-11,19-20,22,26,28,32H,5-6,9,12-18H2,1-4H3,(H,33,39);1-2H3
InChIKeyYCGNJVXMUJYHGC-UHFFFAOYSA-N
XLogP5.56
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.87
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane (CID 178018874) is 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane is CC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(n2cc(CCC3CCNCC3)nn2)C(C)(C)C)cc1.
What is the InChIKey of 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is YCGNJVXMUJYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O2S.C2H6/c1-21-27(41-20-34-21)24-10-7-23(8-11-24)18-33-29(39)26-6-5-17-37(26)30(40)28(31(2,3)4)38-19-25(35-36-38)12-9-22-13-15-32-16-14-22;1-2/h7-8,10-11,19-20,22,26,28,32H,5-6,9,12-18H2,1-4H3,(H,33,39);1-2H3.
What are the key properties of 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?
1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 607.87 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[4-(2-piperidin-4-ylethyl)triazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 178018874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).