N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide

C20H26N4O2S2 — CID 9029034

IUPACN-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1
InChIInChI=1S/C20H26N4O2S2/c1-20(2,3)18(26)21-10-14-8-9-16(28-14)15(25)11-27-19-23-22-17(12-4-5-12)24(19)13-6-7-13/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,26)
InChIKeyYXMXFGPDPVYPNP-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.19
Rot. Bonds8

About N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide

N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 9029034) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID9029034
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC NameN-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1
InChIInChI=1S/C20H26N4O2S2/c1-20(2,3)18(26)21-10-14-8-9-16(28-14)15(25)11-27-19-23-22-17(12-4-5-12)24(19)13-6-7-13/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,26)
InChIKeyYXMXFGPDPVYPNP-UHFFFAOYSA-N
XLogP4.19
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 9266852
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 9028689
6-Amino-5-[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 16348426
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806
N-[1-(4-allyl-5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2958182
N-[2-(5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2959860
N-{1-[4-allyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 9549126
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 16333097
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 25676519
methyl 2-((4-methyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866656
ethyl 2-((4-methyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866657
ethyl 2-((4-butyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159392

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide (CID 9029034) is N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1.
What is the InChIKey of N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is YXMXFGPDPVYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-20(2,3)18(26)21-10-14-8-9-16(28-14)15(25)11-27-19-23-22-17(12-4-5-12)24(19)13-6-7-13/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,26).
What are the key properties of N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 418.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 9029034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).