(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane

C18H22N4OS — CID 125014619

IUPAC(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
SMILESCc1nc(CN2CCOC[C@@H](Cc3nccn4cccc34)C2)cs1
InChIInChI=1S/C18H22N4OS/c1-14-20-16(13-24-14)11-21-7-8-23-12-15(10-21)9-17-18-3-2-5-22(18)6-4-19-17/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1
InChIKeyWNSPLYMZWHVUQN-HNNXBMFYSA-N
MW342.47 g/mol
LogP2.79
Rot. Bonds4

About (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane

(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane (PubChem CID 125014619) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
PubChem CID125014619
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
SMILESCc1nc(CN2CCOC[C@@H](Cc3nccn4cccc34)C2)cs1
InChIInChI=1S/C18H22N4OS/c1-14-20-16(13-24-14)11-21-7-8-23-12-15(10-21)9-17-18-3-2-5-22(18)6-4-19-17/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1
InChIKeyWNSPLYMZWHVUQN-HNNXBMFYSA-N
XLogP2.79
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125014235
(6R)-4-[(5-methyl-3-pyridinyl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 124976489
4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111228
(6R)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125001970
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 110111234
4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111248
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
pyridazin-4-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124983858
2,2-diphenyl-1-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124968328
[4-(4-methylphenyl)oxan-4-yl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125006077
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125013181
(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
CID 124954668

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane (CID 125014619) is (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane is Cc1nc(CN2CCOC[C@@H](Cc3nccn4cccc34)C2)cs1.
What is the InChIKey of (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is WNSPLYMZWHVUQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-14-20-16(13-24-14)11-21-7-8-23-12-15(10-21)9-17-18-3-2-5-22(18)6-4-19-17/h2-6,13,15H,7-12H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane?
(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 342.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125014619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).