2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide

C20H29NO4S — CID 97258884

IUPAC2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
SMILESCCCCc1ccc(CC(=O)N[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C20H29NO4S/c1-2-3-4-16-5-7-17(8-6-16)13-19(22)21-18-9-11-25-20(14-18)10-12-26(23,24)15-20/h5-8,18H,2-4,9-15H2,1H3,(H,21,22)/t18-,20+/m1/s1
InChIKeyYWWZFEZZQIUXAC-QUCCMNQESA-N
MW379.52 g/mol
LogP2.42
Rot. Bonds6

About 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide

2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide (PubChem CID 97258884) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
PubChem CID97258884
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
SMILESCCCCc1ccc(CC(=O)N[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C20H29NO4S/c1-2-3-4-16-5-7-17(8-6-16)13-19(22)21-18-9-11-25-20(14-18)10-12-26(23,24)15-20/h5-8,18H,2-4,9-15H2,1H3,(H,21,22)/t18-,20+/m1/s1
InChIKeyYWWZFEZZQIUXAC-QUCCMNQESA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide?
The IUPAC name of 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide (CID 97258884) is 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide.
What is the SMILES notation for 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide?
The canonical SMILES for 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide is CCCCc1ccc(CC(=O)N[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide?
The InChIKey is YWWZFEZZQIUXAC-QUCCMNQESA-N. The full InChI is InChI=1S/C20H29NO4S/c1-2-3-4-16-5-7-17(8-6-16)13-19(22)21-18-9-11-25-20(14-18)10-12-26(23,24)15-20/h5-8,18H,2-4,9-15H2,1H3,(H,21,22)/t18-,20+/m1/s1.
What are the key properties of 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide?
2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide has a molecular weight of 379.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide is sourced from PubChem (CID 97258884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).