[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

C19H26BrNO4S — CID 154805448

IUPAC[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2(c3ccc(Br)cc3)CCOCC2)CCS1(=O)=O
InChIInChI=1S/C19H26BrNO4S/c1-18(2)7-10-21(11-14-26(18,23)24)17(22)19(8-12-25-13-9-19)15-3-5-16(20)6-4-15/h3-6H,7-14H2,1-2H3
InChIKeyQLIHHPNXRFYGGY-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.92
Rot. Bonds2

About [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 154805448) has the molecular formula C19H26BrNO4S and a molecular weight of 444.39 g/mol. Its IUPAC name is [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID154805448
Molecular FormulaC19H26BrNO4S
Molecular Weight444.39 g/mol
Exact Mass443.08
IUPAC Name[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2(c3ccc(Br)cc3)CCOCC2)CCS1(=O)=O
InChIInChI=1S/C19H26BrNO4S/c1-18(2)7-10-21(11-14-26(18,23)24)17(22)19(8-12-25-13-9-19)15-3-5-16(20)6-4-15/h3-6H,7-14H2,1-2H3
InChIKeyQLIHHPNXRFYGGY-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 31782032
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 119128019
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopentyl]methanone
CID 120807621
5-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 171680177
(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
CID 56580619
4-(4-bromophenyl)-N-[(2R)-butan-2-yl]oxane-4-carboxamide
CID 95149227
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-bromophenyl)cyclopentyl]methanone;hydrochloride
CID 119519076
[1-(4-bromophenyl)cyclopropyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562680
2-[1-[1-(4-bromophenyl)cyclopentanecarbonyl]piperidin-4-yl]acetic acid
CID 119177843
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 119375609
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-phenyloxan-4-yl)methanone
CID 71785131

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 154805448) is [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)C2(c3ccc(Br)cc3)CCOCC2)CCS1(=O)=O.
What is the InChIKey of [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is QLIHHPNXRFYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4S/c1-18(2)7-10-21(11-14-26(18,23)24)17(22)19(8-12-25-13-9-19)15-3-5-16(20)6-4-15/h3-6H,7-14H2,1-2H3.
What are the key properties of [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 444.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 154805448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).