1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C26H29N3O2S — CID 75554190

IUPAC1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2C(=O)NCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H29N3O2S/c1-26(2,3)20-13-11-19(12-14-20)25(31)29-15-7-10-22(29)23(30)27-16-21-17-32-24(28-21)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,22H,7,10,15-16H2,1-3H3,(H,27,30)
InChIKeyFUWZACCJOCMROK-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.03
Rot. Bonds5

About 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 75554190) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID75554190
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2C(=O)NCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H29N3O2S/c1-26(2,3)20-13-11-19(12-14-20)25(31)29-15-7-10-22(29)23(30)27-16-21-17-32-24(28-21)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,22H,7,10,15-16H2,1-3H3,(H,27,30)
InChIKeyFUWZACCJOCMROK-UHFFFAOYSA-N
XLogP5.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 75554190) is 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(C(=O)N2CCCC2C(=O)NCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FUWZACCJOCMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-26(2,3)20-13-11-19(12-14-20)25(31)29-15-7-10-22(29)23(30)27-16-21-17-32-24(28-21)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,22H,7,10,15-16H2,1-3H3,(H,27,30).
What are the key properties of 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzoyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75554190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).