(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C23H25ClN2O3S — CID 42569645

IUPAC(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1SCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN2O3S/c24-18-8-6-17(7-9-18)23(29)11-13-26(14-12-23)21(27)15-30-20-10-5-16-3-1-2-4-19(16)25-22(20)28/h1-4,6-9,20,29H,5,10-15H2,(H,25,28)/t20-/m0/s1
InChIKeyVXXYBIWYHPDFFN-FQEVSTJZSA-N
MW444.98 g/mol
LogP3.84
Rot. Bonds4

About (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42569645) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID42569645
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1SCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClN2O3S/c24-18-8-6-17(7-9-18)23(29)11-13-26(14-12-23)21(27)15-30-20-10-5-16-3-1-2-4-19(16)25-22(20)28/h1-4,6-9,20,29H,5,10-15H2,(H,25,28)/t20-/m0/s1
InChIKeyVXXYBIWYHPDFFN-FQEVSTJZSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42569645) is (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@@H]1SCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is VXXYBIWYHPDFFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c24-18-8-6-17(7-9-18)23(29)11-13-26(14-12-23)21(27)15-30-20-10-5-16-3-1-2-4-19(16)25-22(20)28/h1-4,6-9,20,29H,5,10-15H2,(H,25,28)/t20-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 444.98 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42569645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).