[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone

C19H26N6O2S — CID 124846490

IUPAC[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone
SMILESCn1c([C@H]2CCCN(C(=O)c3ccc(CN4CCOCC4)cn3)C2)n[nH]c1=S
InChIInChI=1S/C19H26N6O2S/c1-23-17(21-22-19(23)28)15-3-2-6-25(13-15)18(26)16-5-4-14(11-20-16)12-24-7-9-27-10-8-24/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyIWDBUXPBFSSFEW-HNNXBMFYSA-N
MW402.52 g/mol
LogP1.72
Rot. Bonds4

About [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone

[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone (PubChem CID 124846490) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone
PubChem CID124846490
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone
SMILESCn1c([C@H]2CCCN(C(=O)c3ccc(CN4CCOCC4)cn3)C2)n[nH]c1=S
InChIInChI=1S/C19H26N6O2S/c1-23-17(21-22-19(23)28)15-3-2-6-25(13-15)18(26)16-5-4-14(11-20-16)12-24-7-9-27-10-8-24/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyIWDBUXPBFSSFEW-HNNXBMFYSA-N
XLogP1.72
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166413867
1-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethanone
CID 126440982
2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95621167
(3-ethoxy-2-pyridinyl)-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 126817567
1-[5-(aminomethyl)pyridine-2-carbonyl]piperidine-3-carboxamide
CID 63724885
[(3R)-3-aminopiperidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 124594256
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
(1-methylpyrrol-2-yl)-[(2S)-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124952337
[5-(aminomethyl)-2-pyridinyl]-morpholin-4-ylmethanone
CID 63723014

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone?
The IUPAC name of [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone (CID 124846490) is [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone is Cn1c([C@H]2CCCN(C(=O)c3ccc(CN4CCOCC4)cn3)C2)n[nH]c1=S.
What is the InChIKey of [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone?
The InChIKey is IWDBUXPBFSSFEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-23-17(21-22-19(23)28)15-3-2-6-25(13-15)18(26)16-5-4-14(11-20-16)12-24-7-9-27-10-8-24/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,22,28)/t15-/m0/s1.
What are the key properties of [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone?
[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone has a molecular weight of 402.52 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 124846490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).