N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H33N5OS — CID 43072644

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(C(CNC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)N(C)C)cc1
InChIInChI=1S/C25H33N5OS/c1-6-19-7-9-21(10-8-19)23(29(4)5)15-26-24(31)16-32-25-28-27-17-30(25)22-13-11-20(12-14-22)18(2)3/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,26,31)
InChIKeyQECITUYBTYBAKN-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.46
Rot. Bonds10

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43072644) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43072644
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(C(CNC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)N(C)C)cc1
InChIInChI=1S/C25H33N5OS/c1-6-19-7-9-21(10-8-19)23(29(4)5)15-26-24(31)16-32-25-28-27-17-30(25)22-13-11-20(12-14-22)18(2)3/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,26,31)
InChIKeyQECITUYBTYBAKN-UHFFFAOYSA-N
XLogP4.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072645
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32938134
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345462
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55933445
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 39898028
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
N-(4-fluoro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32689488
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 46546350
N-tert-butyl-2-[ethyl-[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 35363516

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43072644) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(C(CNC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QECITUYBTYBAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-6-19-7-9-21(10-8-19)23(29(4)5)15-26-24(31)16-32-25-28-27-17-30(25)22-13-11-20(12-14-22)18(2)3/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,26,31).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.64 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43072644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).