2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C20H27N3O3S — CID 166375626

IUPAC2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(C)(C)C)sc1C(=O)NCc1ccccc1CNC(=O)C(C)O
InChIInChI=1S/C20H27N3O3S/c1-12-16(27-19(23-12)20(3,4)5)18(26)22-11-15-9-7-6-8-14(15)10-21-17(25)13(2)24/h6-9,13,24H,10-11H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyKDIGTGSCAJIUIC-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.68
Rot. Bonds6

About 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 166375626) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID166375626
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(C)(C)C)sc1C(=O)NCc1ccccc1CNC(=O)C(C)O
InChIInChI=1S/C20H27N3O3S/c1-12-16(27-19(23-12)20(3,4)5)18(26)22-11-15-9-7-6-8-14(15)10-21-17(25)13(2)24/h6-9,13,24H,10-11H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyKDIGTGSCAJIUIC-UHFFFAOYSA-N
XLogP2.68
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 166375626) is 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(C(C)(C)C)sc1C(=O)NCc1ccccc1CNC(=O)C(C)O.
What is the InChIKey of 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KDIGTGSCAJIUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-12-16(27-19(23-12)20(3,4)5)18(26)22-11-15-9-7-6-8-14(15)10-21-17(25)13(2)24/h6-9,13,24H,10-11H2,1-5H3,(H,21,25)(H,22,26).
What are the key properties of 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-[(2-hydroxypropanoylamino)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166375626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).