(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one

C16H21NOS — CID 11448762

IUPAC(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
SMILESC[C@@]1(Cc2ccccc2)SCC[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H21NOS/c1-16(12-13-6-3-2-4-7-13)15(18)17-10-5-8-14(17)9-11-19-16/h2-4,6-7,14H,5,8-12H2,1H3/t14-,16-/m0/s1
InChIKeyDAWZEEMGCXIZOP-HOCLYGCPSA-N
MW275.42 g/mol
LogP3.12
Rot. Bonds2

About (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one

(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one (PubChem CID 11448762) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
PubChem CID11448762
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
SMILESC[C@@]1(Cc2ccccc2)SCC[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H21NOS/c1-16(12-13-6-3-2-4-7-13)15(18)17-10-5-8-14(17)9-11-19-16/h2-4,6-7,14H,5,8-12H2,1H3/t14-,16-/m0/s1
InChIKeyDAWZEEMGCXIZOP-HOCLYGCPSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
CID 11401861
(4R,10aS)-4-methyl-4-propyl-2,7,8,9,10,10a-hexahydro-1H-pyrido[1,2-d][1,4]thiazepin-5-one
CID 11218706
6-benzyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 86151500
(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11171933
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
(5aS,9aR,9bR)-5a-benzyl-2,3,9a,9b-tetrahydro-1H-pyrrolo[1,2-b]isoindol-5-one
CID 101263528
(3aR,8bR)-3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 7786013
3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 3522304
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
[(3aS,8bR)-8b-benzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indol-3a-yl]azanium
CID 7786014
(2S)-1-[(3R)-3-benzyl-3-methylazirin-2-yl]-2-(2-methoxypropan-2-yl)pyrrolidine
CID 15237444
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
The IUPAC name of (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one (CID 11448762) is (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one.
What is the SMILES notation for (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
The canonical SMILES for (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one is C[C@@]1(Cc2ccccc2)SCC[C@@H]2CCCN2C1=O.
What is the InChIKey of (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
The InChIKey is DAWZEEMGCXIZOP-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NOS/c1-16(12-13-6-3-2-4-7-13)15(18)17-10-5-8-14(17)9-11-19-16/h2-4,6-7,14H,5,8-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
(4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one has a molecular weight of 275.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4-benzyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one is sourced from PubChem (CID 11448762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).