2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide

C24H29FN4O2S — CID 32543362

IUPAC2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
SMILESCc1nc(-c2cc(C)n(CC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2C)cs1
InChIInChI=1S/C24H29FN4O2S/c1-16-12-21(22-15-32-18(3)27-22)17(2)29(16)14-24(30)26-13-23(28-8-10-31-11-9-28)19-4-6-20(25)7-5-19/h4-7,12,15,23H,8-11,13-14H2,1-3H3,(H,26,30)/t23-/m1/s1
InChIKeyUXNHNTXNKYTNGU-HSZRJFAPSA-N
MW456.59 g/mol
LogP3.87
Rot. Bonds7

About 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide (PubChem CID 32543362) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
PubChem CID32543362
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
SMILESCc1nc(-c2cc(C)n(CC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2C)cs1
InChIInChI=1S/C24H29FN4O2S/c1-16-12-21(22-15-32-18(3)27-22)17(2)29(16)14-24(30)26-13-23(28-8-10-31-11-9-28)19-4-6-20(25)7-5-19/h4-7,12,15,23H,8-11,13-14H2,1-3H3,(H,26,30)/t23-/m1/s1
InChIKeyUXNHNTXNKYTNGU-HSZRJFAPSA-N
XLogP3.87
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 32543368
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 24631847
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55435927
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-(oxolan-3-ylmethyl)acetamide
CID 51079019
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenyl)acetamide
CID 17459584
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 55450390
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 30834808
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51175139
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51126717
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175141

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide?
The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide (CID 32543362) is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide.
What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide?
The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide is Cc1nc(-c2cc(C)n(CC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2C)cs1.
What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide?
The InChIKey is UXNHNTXNKYTNGU-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c1-16-12-21(22-15-32-18(3)27-22)17(2)29(16)14-24(30)26-13-23(28-8-10-31-11-9-28)19-4-6-20(25)7-5-19/h4-7,12,15,23H,8-11,13-14H2,1-3H3,(H,26,30)/t23-/m1/s1.
What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide?
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide is sourced from PubChem (CID 32543362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).