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

C24H28N2O3S — CID 8944893

IUPACpiperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESO=C([C@H]1CN(C(=O)c2cc3c(s2)CCCCC3)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C24H28N2O3S/c27-23(25-13-7-2-8-14-25)20-16-26(18-10-5-6-11-19(18)29-20)24(28)22-15-17-9-3-1-4-12-21(17)30-22/h5-6,10-11,15,20H,1-4,7-9,12-14,16H2/t20-/m1/s1
InChIKeyFFOHTMXLDRIVOH-HXUWFJFHSA-N
MW424.57 g/mol
LogP4.44
Rot. Bonds2

About 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

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 (PubChem CID 8944893) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepiperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID8944893
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namepiperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESO=C([C@H]1CN(C(=O)c2cc3c(s2)CCCCC3)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C24H28N2O3S/c27-23(25-13-7-2-8-14-25)20-16-26(18-10-5-6-11-19(18)29-20)24(28)22-15-17-9-3-1-4-12-21(17)30-22/h5-6,10-11,15,20H,1-4,7-9,12-14,16H2/t20-/m1/s1
InChIKeyFFOHTMXLDRIVOH-HXUWFJFHSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 17466523
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 166430950
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
[(2S)-4-(2H-chromene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 9393976
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([C@H]1CN(C(=O)c2cc3c(s2)CCCCC3)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of 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?
The InChIKey is FFOHTMXLDRIVOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-23(25-13-7-2-8-14-25)20-16-26(18-10-5-6-11-19(18)29-20)24(28)22-15-17-9-3-1-4-12-21(17)30-22/h5-6,10-11,15,20H,1-4,7-9,12-14,16H2/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.57 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8944893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).