[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C20H24N2O4S2 — CID 47013223

IUPAC[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)c(C)s1
InChIInChI=1S/C20H24N2O4S2/c1-14-12-19(15(2)27-14)28(24,25)22-13-18(20(23)21-10-6-3-7-11-21)26-17-9-5-4-8-16(17)22/h4-5,8-9,12,18H,3,6-7,10-11,13H2,1-2H3
InChIKeyCMHCXCWYYVXRNQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.33
Rot. Bonds3

About [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 47013223) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID47013223
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)c(C)s1
InChIInChI=1S/C20H24N2O4S2/c1-14-12-19(15(2)27-14)28(24,25)22-13-18(20(23)21-10-6-3-7-11-21)26-17-9-5-4-8-16(17)22/h4-5,8-9,12,18H,3,6-7,10-11,13H2,1-2H3
InChIKeyCMHCXCWYYVXRNQ-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
CID 154879885
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 146128917
3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid
CID 25472194
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41023235

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 47013223) is [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is Cc1cc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)c(C)s1.
What is the InChIKey of [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is CMHCXCWYYVXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-14-12-19(15(2)27-14)28(24,25)22-13-18(20(23)21-10-6-3-7-11-21)26-17-9-5-4-8-16(17)22/h4-5,8-9,12,18H,3,6-7,10-11,13H2,1-2H3.
What are the key properties of [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 420.56 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 47013223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).