N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide

C21H25N3O3S3 — CID 59520247

IUPACN-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
SMILESCC(C)c1ccc(-c2csc(N(CCC(=O)NS(C)(=O)=O)Cc3cccs3)n2)cc1
InChIInChI=1S/C21H25N3O3S3/c1-15(2)16-6-8-17(9-7-16)19-14-29-21(22-19)24(13-18-5-4-12-28-18)11-10-20(25)23-30(3,26)27/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyVWKYQZXLOOZYON-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.47
Rot. Bonds9

About N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide

N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide (PubChem CID 59520247) has the molecular formula C21H25N3O3S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide.

Molecular Properties

Compound NameN-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
PubChem CID59520247
Molecular FormulaC21H25N3O3S3
Molecular Weight463.65 g/mol
Exact Mass463.11
IUPAC NameN-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
SMILESCC(C)c1ccc(-c2csc(N(CCC(=O)NS(C)(=O)=O)Cc3cccs3)n2)cc1
InChIInChI=1S/C21H25N3O3S3/c1-15(2)16-6-8-17(9-7-16)19-14-29-21(22-19)24(13-18-5-4-12-28-18)11-10-20(25)23-30(3,26)27/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyVWKYQZXLOOZYON-UHFFFAOYSA-N
XLogP4.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 11676739
3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid
CID 59520167
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride
CID 68647651
3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520304
3-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid;hydrochloride
CID 68647803
N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide
CID 68647813
4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 59520221
4-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)carbamoyl]amino]benzoic acid;hydrochloride
CID 68647908
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23792025
N-hydroxy-2-[4-[(4-propan-2-ylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]acetamide
CID 92695181

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide?
The IUPAC name of N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide (CID 59520247) is N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide.
What is the SMILES notation for N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide?
The canonical SMILES for N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide is CC(C)c1ccc(-c2csc(N(CCC(=O)NS(C)(=O)=O)Cc3cccs3)n2)cc1.
What is the InChIKey of N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide?
The InChIKey is VWKYQZXLOOZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S3/c1-15(2)16-6-8-17(9-7-16)19-14-29-21(22-19)24(13-18-5-4-12-28-18)11-10-20(25)23-30(3,26)27/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide?
N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide has a molecular weight of 463.65 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide is sourced from PubChem (CID 59520247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).