[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C15H24N4OS — CID 120634143

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCN(c3nccs3)CC2)CCN1
InChIInChI=1S/C15H24N4OS/c1-12-11-13(3-4-16-12)14(20)18-6-2-7-19(9-8-18)15-17-5-10-21-15/h5,10,12-13,16H,2-4,6-9,11H2,1H3/t12-,13-/m0/s1
InChIKeyFRUCAAQYZWXEGB-STQMWFEESA-N
MW308.45 g/mol
LogP1.57
Rot. Bonds2

About [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 120634143) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID120634143
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCN(c3nccs3)CC2)CCN1
InChIInChI=1S/C15H24N4OS/c1-12-11-13(3-4-16-12)14(20)18-6-2-7-19(9-8-18)15-17-5-10-21-15/h5,10,12-13,16H,2-4,6-9,11H2,1H3/t12-,13-/m0/s1
InChIKeyFRUCAAQYZWXEGB-STQMWFEESA-N
XLogP1.57
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
piperidin-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119863925
(2-methylpyrrolidin-3-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 79382749
morpholin-3-yl-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 119863934
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 120632592
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 120637568
(3S)-N,N-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 94162861
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 95590974
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 52529685
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 120634143) is [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCCN(c3nccs3)CC2)CCN1.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FRUCAAQYZWXEGB-STQMWFEESA-N. The full InChI is InChI=1S/C15H24N4OS/c1-12-11-13(3-4-16-12)14(20)18-6-2-7-19(9-8-18)15-17-5-10-21-15/h5,10,12-13,16H,2-4,6-9,11H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 308.45 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 120634143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).