4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

C27H38N4O2S — CID 132773648

IUPAC4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESCN(C(=O)CN1CCCC1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1
InChIInChI=1S/C27H38N4O2S/c1-27(2,3)20-14-12-19(13-15-20)25(33)29-26-28-22(18-34-26)23-11-8-16-31(23)17-24(32)30(4)21-9-6-5-7-10-21/h12-15,18,21,23H,5-11,16-17H2,1-4H3,(H,28,29,33)
InChIKeyZWBNMCJGMXMYBE-UHFFFAOYSA-N
MW482.69 g/mol
LogP5.62
Rot. Bonds6

About 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132773648) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID132773648
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC Name4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESCN(C(=O)CN1CCCC1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1
InChIInChI=1S/C27H38N4O2S/c1-27(2,3)20-14-12-19(13-15-20)25(33)29-26-28-22(18-34-26)23-11-8-16-31(23)17-24(32)30(4)21-9-6-5-7-10-21/h12-15,18,21,23H,5-11,16-17H2,1-4H3,(H,28,29,33)
InChIKeyZWBNMCJGMXMYBE-UHFFFAOYSA-N
XLogP5.62
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132773648) is 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is CN(C(=O)CN1CCCC1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1.
What is the InChIKey of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZWBNMCJGMXMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-27(2,3)20-14-12-19(13-15-20)25(33)29-26-28-22(18-34-26)23-11-8-16-31(23)17-24(32)30(4)21-9-6-5-7-10-21/h12-15,18,21,23H,5-11,16-17H2,1-4H3,(H,28,29,33).
What are the key properties of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 482.69 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132773648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).