N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H32N6O2S — CID 55553925

IUPACN-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)NC3CCN(C(C)=O)CC3)n2C)cc1
InChIInChI=1S/C22H32N6O2S/c1-5-27(6-2)19-9-7-17(8-10-19)21-24-25-22(26(21)4)31-15-20(30)23-18-11-13-28(14-12-18)16(3)29/h7-10,18H,5-6,11-15H2,1-4H3,(H,23,30)
InChIKeyNQSVBMIIAUZGRB-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.55
Rot. Bonds8

About N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55553925) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55553925
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC NameN-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)NC3CCN(C(C)=O)CC3)n2C)cc1
InChIInChI=1S/C22H32N6O2S/c1-5-27(6-2)19-9-7-17(8-10-19)21-24-25-22(26(21)4)31-15-20(30)23-18-11-13-28(14-12-18)16(3)29/h7-10,18H,5-6,11-15H2,1-4H3,(H,23,30)
InChIKeyNQSVBMIIAUZGRB-UHFFFAOYSA-N
XLogP2.55
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[4-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465853
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642035
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 31571993
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 34504916
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862302
N-cyclopentyl-2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307400
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
N-[4-[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 30309473

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55553925) is N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)NC3CCN(C(C)=O)CC3)n2C)cc1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NQSVBMIIAUZGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-5-27(6-2)19-9-7-17(8-10-19)21-24-25-22(26(21)4)31-15-20(30)23-18-11-13-28(14-12-18)16(3)29/h7-10,18H,5-6,11-15H2,1-4H3,(H,23,30).
What are the key properties of N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.61 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55553925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).