N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

C20H22N4OS — CID 167857088

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)N=N1
InChIInChI=1S/C20H22N4OS/c1-4-5-10-20(23-24-20)11-12-21-18(25)13-17-19(22-15(3)26-17)16-8-6-14(2)7-9-16/h1,6-9H,5,10-13H2,2-3H3,(H,21,25)
InChIKeyRQQLPPTVDRTWDZ-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.05
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 167857088) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID167857088
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESC#CCCC1(CCNC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)N=N1
InChIInChI=1S/C20H22N4OS/c1-4-5-10-20(23-24-20)11-12-21-18(25)13-17-19(22-15(3)26-17)16-8-6-14(2)7-9-16/h1,6-9H,5,10-13H2,2-3H3,(H,21,25)
InChIKeyRQQLPPTVDRTWDZ-UHFFFAOYSA-N
XLogP4.05
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-pentylacetamide
CID 29435290
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 55743704
N-benzyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 2461104
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 29435720
N,N-dimethyl-4-[[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]methyl]benzamide
CID 134039142
N-(4-fluorophenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26915494
N-[(3-chlorophenyl)methyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 2107721
2-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-N,2-diphenylacetamide
CID 55729692
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 46593260
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26362303
N-[4-(methylcarbamoylamino)phenyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 46603407
N-(3-fluoro-4-methylphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26415642

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 167857088) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is C#CCCC1(CCNC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is RQQLPPTVDRTWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-5-10-20(23-24-20)11-12-21-18(25)13-17-19(22-15(3)26-17)16-8-6-14(2)7-9-16/h1,6-9H,5,10-13H2,2-3H3,(H,21,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 167857088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).