N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide

C21H25N3O3S2 — CID 112830582

IUPACN-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
SMILESCc1cc(-c2csc(NC(=O)C(C)S(C)(=O)=O)n2)c(C)n1CCc1ccccc1
InChIInChI=1S/C21H25N3O3S2/c1-14-12-18(15(2)24(14)11-10-17-8-6-5-7-9-17)19-13-28-21(22-19)23-20(25)16(3)29(4,26)27/h5-9,12-13,16H,10-11H2,1-4H3,(H,22,23,25)
InChIKeyDXHJICRQAPPYJR-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.84
Rot. Bonds7

About N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide

N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide (PubChem CID 112830582) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
PubChem CID112830582
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
SMILESCc1cc(-c2csc(NC(=O)C(C)S(C)(=O)=O)n2)c(C)n1CCc1ccccc1
InChIInChI=1S/C21H25N3O3S2/c1-14-12-18(15(2)24(14)11-10-17-8-6-5-7-9-17)19-13-28-21(22-19)23-20(25)16(3)29(4,26)27/h5-9,12-13,16H,10-11H2,1-4H3,(H,22,23,25)
InChIKeyDXHJICRQAPPYJR-UHFFFAOYSA-N
XLogP3.84
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 9118695
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 2452631
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
CID 2451829
2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 17418164
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 25331187
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11918014
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 2117243
4-acetamido-N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2457145
N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 2456868
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 4831332
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17455131
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4784781

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide (CID 112830582) is N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide is Cc1cc(-c2csc(NC(=O)C(C)S(C)(=O)=O)n2)c(C)n1CCc1ccccc1.
What is the InChIKey of N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide?
The InChIKey is DXHJICRQAPPYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14-12-18(15(2)24(14)11-10-17-8-6-5-7-9-17)19-13-28-21(22-19)23-20(25)16(3)29(4,26)27/h5-9,12-13,16H,10-11H2,1-4H3,(H,22,23,25).
What are the key properties of N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide?
N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide has a molecular weight of 431.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 112830582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).