N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide

C28H37N5O3S — CID 154666839

About N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide

N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide (PubChem CID 154666839) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
• PubChem CID: 154666839
• Molecular Formula: C28H37N5O3S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4C[C@@H](C)O[C@@H](C)C4)c3)cs2)cn1CCC(C)C
• InChI: InChI=1S/C28H37N5O3S/c1-18(2)9-10-32-16-23(11-19(32)3)27(35)29-13-26(34)31-28-30-25(17-37-28)22-7-6-8-24(12-22)33-14-20(4)36-21(5)15-33/h6-8,11-12,16-18,20-21H,9-10,13-15H2,1-5H3,(H,29,35)(H,30,31,34)/t20-,21+
• InChIKey: GRZTWLPEGKSNOO-OYRHEFFESA-N
• XLogP: 4.95
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide (CID 154666839) is N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4C[C@@H](C)O[C@@H](C)C4)c3)cs2)cn1CCC(C)C.

What is the InChIKey of N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

The InChIKey is GRZTWLPEGKSNOO-OYRHEFFESA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-18(2)9-10-32-16-23(11-19(32)3)27(35)29-13-26(34)31-28-30-25(17-37-28)22-7-6-8-24(12-22)33-14-20(4)36-21(5)15-33/h6-8,11-12,16-18,20-21H,9-10,13-15H2,1-5H3,(H,29,35)(H,30,31,34)/t20-,21+.

What are the key properties of N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide is sourced from PubChem (CID 154666839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).