[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone

C15H22N2O2S2 — CID 71801887

IUPAC[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C15H22N2O2S2/c18-15(13-2-9-21-11-13)17-3-1-8-20-12-14(17)10-16-4-6-19-7-5-16/h2,9,11,14H,1,3-8,10,12H2
InChIKeyBYVUQJCEWXJHAX-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.03
Rot. Bonds3

About [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone (PubChem CID 71801887) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
PubChem CID71801887
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C15H22N2O2S2/c18-15(13-2-9-21-11-13)17-3-1-8-20-12-14(17)10-16-4-6-19-7-5-16/h2,9,11,14H,1,3-8,10,12H2
InChIKeyBYVUQJCEWXJHAX-UHFFFAOYSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Morpholin-4-ylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 24817426
Ethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate
CID 49670377
[4-(3-Ethoxy-2-hydroxypropyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 56803135
(3-((Dimethylamino)methyl)-1,4-thiazepan-4-yl)(thiophen-3-yl)methanone
CID 71801733
N-[2-(3-ethylmorpholin-4-yl)-2-oxoethyl]thiophene-3-carboxamide
CID 71977244
N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 76147130
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377400
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377477
[1-(2-Methoxyethyl)-1,7-diazaspiro[3.5]nonan-7-yl]-thiophen-3-ylmethanone
CID 97399212
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97508942
[(2S,4S)-4-Fluoro-2-(morpholinocarbonyl)tetrahydro-1H-pyrrol-1-YL](3-thienyl)methanone
CID 110876028
N-[1-(2-Methoxyethyl)piperidin-4-YL]thiophene-3-carboxamide
CID 47549497

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone (CID 71801887) is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The InChIKey is BYVUQJCEWXJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c18-15(13-2-9-21-11-13)17-3-1-8-20-12-14(17)10-16-4-6-19-7-5-16/h2,9,11,14H,1,3-8,10,12H2.
What are the key properties of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone has a molecular weight of 326.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 71801887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).