1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione

C22H24N2O4S — CID 8944744

IUPAC1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1cccs1
InChIInChI=1S/C22H24N2O4S/c25-17(20-9-6-14-29-20)10-11-21(26)24-15-19(22(27)23-12-4-1-5-13-23)28-18-8-3-2-7-16(18)24/h2-3,6-9,14,19H,1,4-5,10-13,15H2/t19-/m0/s1
InChIKeyJDADKRUKSVKMJB-IBGZPJMESA-N
MW412.51 g/mol
LogP3.52
Rot. Bonds5

About 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 8944744) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID8944744
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1cccs1
InChIInChI=1S/C22H24N2O4S/c25-17(20-9-6-14-29-20)10-11-21(26)24-15-19(22(27)23-12-4-1-5-13-23)28-18-8-3-2-7-16(18)24/h2-3,6-9,14,19H,1,4-5,10-13,15H2/t19-/m0/s1
InChIKeyJDADKRUKSVKMJB-IBGZPJMESA-N
XLogP3.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 25352199
3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 9437607
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
2-(2-methylindol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40683304
1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41023235
2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 166430950
2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 8945086
2-[3-[(2R)-2-(4-methylpiperazine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]isoindole-1,3-dione
CID 51952111
piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 17466523
piperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8944893
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 41250822

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 8944744) is 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1cccs1.
What is the InChIKey of 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is JDADKRUKSVKMJB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-17(20-9-6-14-29-20)10-11-21(26)24-15-19(22(27)23-12-4-1-5-13-23)28-18-8-3-2-7-16(18)24/h2-3,6-9,14,19H,1,4-5,10-13,15H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 412.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 8944744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).