(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone

C18H21NO2S — CID 99903831

IUPAC(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(C(=O)N2CCS[C@H](c3ccccc3)CC2)c(C)o1
InChIInChI=1S/C18H21NO2S/c1-13-12-16(14(2)21-13)18(20)19-9-8-17(22-11-10-19)15-6-4-3-5-7-15/h3-7,12,17H,8-11H2,1-2H3/t17-/m0/s1
InChIKeyVXFAZFCCBYFFAK-KRWDZBQOSA-N
MW315.44 g/mol
LogP4.22
Rot. Bonds2

About (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone

(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99903831) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID99903831
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(C(=O)N2CCS[C@H](c3ccccc3)CC2)c(C)o1
InChIInChI=1S/C18H21NO2S/c1-13-12-16(14(2)21-13)18(20)19-9-8-17(22-11-10-19)15-6-4-3-5-7-15/h3-7,12,17H,8-11H2,1-2H3/t17-/m0/s1
InChIKeyVXFAZFCCBYFFAK-KRWDZBQOSA-N
XLogP4.22
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629477
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755
3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 23763355
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 73169009
6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
CID 90629483
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884152
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 99903831) is (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone is Cc1cc(C(=O)N2CCS[C@H](c3ccccc3)CC2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is VXFAZFCCBYFFAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13-12-16(14(2)21-13)18(20)19-9-8-17(22-11-10-19)15-6-4-3-5-7-15/h3-7,12,17H,8-11H2,1-2H3/t17-/m0/s1.
What are the key properties of (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone?
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99903831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).