5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C33H49N3O3S — CID 118185946

About 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118185946) has the molecular formula C33H49N3O3S and a molecular weight of 567.84 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118185946
• Molecular Formula: C33H49N3O3S
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.35
• IUPAC Name: 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
• SMILES: CC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)ccc1CN1CCOCC1(C)C
• InChI: InChI=1S/C33H49N3O3S/c1-32(2,3)27-20-24(11-12-25(27)21-36-15-18-39-22-33(36,4)5)29-28(19-23-9-7-6-8-10-23)35-31(40-29)30(37)34-26-13-16-38-17-14-26/h11-12,20,23,26H,6-10,13-19,21-22H2,1-5H3,(H,34,37)
• InChIKey: YULVUZXVXMNCHR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118185946) is 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)ccc1CN1CCOCC1(C)C.

What is the InChIKey of 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is YULVUZXVXMNCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O3S/c1-32(2,3)27-20-24(11-12-25(27)21-36-15-18-39-22-33(36,4)5)29-28(19-23-9-7-6-8-10-23)35-31(40-29)30(37)34-26-13-16-38-17-14-26/h11-12,20,23,26H,6-10,13-19,21-22H2,1-5H3,(H,34,37).

What are the key properties of 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?

5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 567.84 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).