[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C21H30N6OS — CID 133334838

IUPAC[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCCc1nsc(N2CCCN(c3ccc(C(=O)N4CCC(C)CC4)cn3)CC2)n1
InChIInChI=1S/C21H30N6OS/c1-3-18-23-21(29-24-18)27-10-4-9-25(13-14-27)19-6-5-17(15-22-19)20(28)26-11-7-16(2)8-12-26/h5-6,15-16H,3-4,7-14H2,1-2H3
InChIKeyJKAOQQZBNRRPKD-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.08
Rot. Bonds4

About [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 133334838) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID133334838
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCCc1nsc(N2CCCN(c3ccc(C(=O)N4CCC(C)CC4)cn3)CC2)n1
InChIInChI=1S/C21H30N6OS/c1-3-18-23-21(29-24-18)27-10-4-9-25(13-14-27)19-6-5-17(15-22-19)20(28)26-11-7-16(2)8-12-26/h5-6,15-16H,3-4,7-14H2,1-2H3
InChIKeyJKAOQQZBNRRPKD-UHFFFAOYSA-N
XLogP3.08
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
(4-aminopiperidin-1-yl)-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methanone
CID 119374279
(4-bromophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332965
(4-methylpiperidin-1-yl)-[6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]methanone
CID 133452317
methyl 2-[4-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]acetate
CID 133333967
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
N-[1-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]butanamide
CID 133354738
[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152629
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methanone
CID 109152530
[6-[3-(2-hydroxyethoxy)piperidin-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133315243
cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[6-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133344367

Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 133334838) is [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CCc1nsc(N2CCCN(c3ccc(C(=O)N4CCC(C)CC4)cn3)CC2)n1.
What is the InChIKey of [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is JKAOQQZBNRRPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-3-18-23-21(29-24-18)27-10-4-9-25(13-14-27)19-6-5-17(15-22-19)20(28)26-11-7-16(2)8-12-26/h5-6,15-16H,3-4,7-14H2,1-2H3.
What are the key properties of [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 414.58 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 133334838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).