[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone

C16H18N4O2S — CID 99982136

IUPAC[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2[nH]1)N1CCCO[C@H](Cn2cccn2)C1
InChIInChI=1S/C16H18N4O2S/c21-16(14-9-15-13(18-14)3-8-23-15)19-5-2-7-22-12(10-19)11-20-6-1-4-17-20/h1,3-4,6,8-9,12,18H,2,5,7,10-11H2/t12-/m0/s1
InChIKeyJOHAYRKFACJZIT-LBPRGKRZSA-N
MW330.41 g/mol
LogP2.36
Rot. Bonds3

About [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone

[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone (PubChem CID 99982136) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
PubChem CID99982136
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2[nH]1)N1CCCO[C@H](Cn2cccn2)C1
InChIInChI=1S/C16H18N4O2S/c21-16(14-9-15-13(18-14)3-8-23-15)19-5-2-7-22-12(10-19)11-20-6-1-4-17-20/h1,3-4,6,8-9,12,18H,2,5,7,10-11H2/t12-/m0/s1
InChIKeyJOHAYRKFACJZIT-LBPRGKRZSA-N
XLogP2.36
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
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CID 126446370
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
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[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56757255
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95225853
(3-aminophenyl)-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methanone;dihydrochloride
CID 119881009
4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 72838567
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95222497
[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97153764
1-[[1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714482
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone (CID 99982136) is [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone is O=C(c1cc2sccc2[nH]1)N1CCCO[C@H](Cn2cccn2)C1.
What is the InChIKey of [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is JOHAYRKFACJZIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-16(14-9-15-13(18-14)3-8-23-15)19-5-2-7-22-12(10-19)11-20-6-1-4-17-20/h1,3-4,6,8-9,12,18H,2,5,7,10-11H2/t12-/m0/s1.
What are the key properties of [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone?
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 330.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 99982136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).