(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C22H33N5O4S2 — CID 98671369

IUPAC(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@@H]1C[C@H](C)CN(c2nnc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1
InChIInChI=1S/C22H33N5O4S2/c1-15-10-16(2)12-26(11-15)21-23-24-22(27(21)13-19-6-5-8-31-19)32-17(3)20(28)25(4)18-7-9-33(29,30)14-18/h5-6,8,15-18H,7,9-14H2,1-4H3/t15-,16+,17-,18-/m1/s1
InChIKeyZPVQTYSSCUXGIV-XMTFNYHQSA-N
MW495.67 g/mol
LogP2.53
Rot. Bonds7

About (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 98671369) has the molecular formula C22H33N5O4S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID98671369
Molecular FormulaC22H33N5O4S2
Molecular Weight495.67 g/mol
Exact Mass495.20
IUPAC Name(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@@H]1C[C@H](C)CN(c2nnc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1
InChIInChI=1S/C22H33N5O4S2/c1-15-10-16(2)12-26(11-15)21-23-24-22(27(21)13-19-6-5-8-31-19)32-17(3)20(28)25(4)18-7-9-33(29,30)14-18/h5-6,8,15-18H,7,9-14H2,1-4H3/t15-,16+,17-,18-/m1/s1
InChIKeyZPVQTYSSCUXGIV-XMTFNYHQSA-N
XLogP2.53
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide with MolForge

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Related Compounds

N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 75657955
(2R)-2-[[4-(furan-2-ylmethyl)-5-[(3R)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98484953
(2S)-2-[[4-(furan-2-ylmethyl)-5-[(3S)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42436460
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562857
(3S,5S)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562858
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
3-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylpropanamide
CID 100753610
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24603498
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42930934

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 98671369) is (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@@H]1C[C@H](C)CN(c2nnc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1.
What is the InChIKey of (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is ZPVQTYSSCUXGIV-XMTFNYHQSA-N. The full InChI is InChI=1S/C22H33N5O4S2/c1-15-10-16(2)12-26(11-15)21-23-24-22(27(21)13-19-6-5-8-31-19)32-17(3)20(28)25(4)18-7-9-33(29,30)14-18/h5-6,8,15-18H,7,9-14H2,1-4H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 495.67 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 98671369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).