2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C21H29N5O4S2 — CID 654840

IUPAC2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1
InChIInChI=1S/C21H29N5O4S2/c1-16-7-9-25(10-8-16)19(27)15-31-21-23-22-20(24(21)2)17-3-5-18(6-4-17)32(28,29)26-11-13-30-14-12-26/h3-6,16H,7-15H2,1-2H3
InChIKeyFZYWLCBEJSDKCN-UHFFFAOYSA-N
MW479.63 g/mol
LogP1.85
Rot. Bonds6

About 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 654840) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID654840
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC Name2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1
InChIInChI=1S/C21H29N5O4S2/c1-16-7-9-25(10-8-16)19(27)15-31-21-23-22-20(24(21)2)17-3-5-18(6-4-17)32(28,29)26-11-13-30-14-12-26/h3-6,16H,7-15H2,1-2H3
InChIKeyFZYWLCBEJSDKCN-UHFFFAOYSA-N
XLogP1.85
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
4-[4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168066
2-{5-[4-(Azepane-1-sulfonyl)-phenyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-pyrrolidin-1-yl-ethanone
CID 647318
2-[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644482
[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 644832
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(3-methyl-piperidin-1-yl)-ethanone
CID 644853
4-{4-[4-Ethyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 648251
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-m-tolyl-acetamide
CID 649073
4-{4-[5-Ethylsulfanyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 649327
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379
2-{4-Ethyl-5-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-piperidin-1-yl-ethanone
CID 650593
N-cyclopentyl-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide
CID 655412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 654840) is 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1.
What is the InChIKey of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is FZYWLCBEJSDKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-16-7-9-25(10-8-16)19(27)15-31-21-23-22-20(24(21)2)17-3-5-18(6-4-17)32(28,29)26-11-13-30-14-12-26/h3-6,16H,7-15H2,1-2H3.
What are the key properties of 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 479.63 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 654840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).