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

C23H27N3O3S — CID 42537133

IUPAC(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1cccc(N2CCN(C(=O)CS[C@H]3CCc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C23H27N3O3S/c1-29-19-7-4-6-18(15-19)25-11-13-26(14-12-25)22(27)16-30-21-10-9-17-5-2-3-8-20(17)24-23(21)28/h2-8,15,21H,9-14,16H2,1H3,(H,24,28)/t21-/m0/s1
InChIKeyOMZAYQMNTYPWDV-NRFANRHFSA-N
MW425.55 g/mol
LogP3.03
Rot. Bonds5

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

(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42537133) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID42537133
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1cccc(N2CCN(C(=O)CS[C@H]3CCc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C23H27N3O3S/c1-29-19-7-4-6-18(15-19)25-11-13-26(14-12-25)22(27)16-30-21-10-9-17-5-2-3-8-20(17)24-23(21)28/h2-8,15,21H,9-14,16H2,1H3,(H,24,28)/t21-/m0/s1
InChIKeyOMZAYQMNTYPWDV-NRFANRHFSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42537473
3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42650324
N-(2,4-dimethoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234682
N-(2-methoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234694
2-(cyclopropylmethylamino)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119829431
1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 22548627
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 38575123
3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid
CID 67041259
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42537133) is (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1cccc(N2CCN(C(=O)CS[C@H]3CCc4ccccc4NC3=O)CC2)c1.
What is the InChIKey of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is OMZAYQMNTYPWDV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-29-19-7-4-6-18(15-19)25-11-13-26(14-12-25)22(27)16-30-21-10-9-17-5-2-3-8-20(17)24-23(21)28/h2-8,15,21H,9-14,16H2,1H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 425.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42537133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).