9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one

C23H29N3O4S — CID 68665155

IUPAC9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)CCO2)C(=O)O1
InChIInChI=1S/C23H29N3O4S/c1-22(2)13-23(21(28)30-22)14-26(11-12-29-23)15-7-9-25(10-8-15)20(27)18-16-5-3-4-6-17(16)31-19(18)24/h3-6,15H,7-14,24H2,1-2H3
InChIKeyJUKNVVMPYIZAGR-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.88
Rot. Bonds2

About 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one

9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one (PubChem CID 68665155) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one
PubChem CID68665155
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one
SMILESCC1(C)CC2(CN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)CCO2)C(=O)O1
InChIInChI=1S/C23H29N3O4S/c1-22(2)13-23(21(28)30-22)14-26(11-12-29-23)15-7-9-25(10-8-15)20(27)18-16-5-3-4-6-17(16)31-19(18)24/h3-6,15H,7-14,24H2,1-2H3
InChIKeyJUKNVVMPYIZAGR-UHFFFAOYSA-N
XLogP2.88
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;ethane
CID 143399259
[3-[4-(3,3-dimethyl-1-oxo-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-phenylthiophen-2-yl]carbamic acid
CID 69162081
3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
CID 177055059
9-[1-(2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 91460373
9-[1-(2-amino-5-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 68665556
9-[1-(2-hydroxynaphthalene-1-carbonyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 59373617
[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 59279691
tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68666501
[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373310
1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile
CID 59312070
2-[1-(2-amino-1-benzothiophene-3-carbonyl)-4-carbamoyloxypiperidin-4-yl]acetic acid
CID 68664773
9-[1-(1-benzothiophen-3-ylsulfinyl)piperidin-4-yl]-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 143399281

Frequently Asked Questions

What is the IUPAC name of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one?
The IUPAC name of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one (CID 68665155) is 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one is CC1(C)CC2(CN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)CCO2)C(=O)O1.
What is the InChIKey of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one?
The InChIKey is JUKNVVMPYIZAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-22(2)13-23(21(28)30-22)14-26(11-12-29-23)15-7-9-25(10-8-15)20(27)18-16-5-3-4-6-17(16)31-19(18)24/h3-6,15H,7-14,24H2,1-2H3.
What are the key properties of 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one?
9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one has a molecular weight of 443.57 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2-amino-1-benzothiophene-3-carbonyl)piperidin-4-yl]-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 68665155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).