(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H36N4O2S — CID 90654672

IUPAC(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIInChI=1S/C27H36N4O2S/c1-34-25-12-7-6-11-23(25)30-17-15-29(16-18-30)14-8-2-3-13-26(32)31-20-22-10-5-4-9-21(22)19-24(31)27(28)33/h4-7,9-12,24H,2-3,8,13-20H2,1H3,(H2,28,33)/t24-/m0/s1
InChIKeyVXKCYKXMVUMKKQ-DEOSSOPVSA-N
MW480.68 g/mol
LogP3.53
Rot. Bonds9

About (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90654672) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID90654672
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIInChI=1S/C27H36N4O2S/c1-34-25-12-7-6-11-23(25)30-17-15-29(16-18-30)14-8-2-3-13-26(32)31-20-22-10-5-4-9-21(22)19-24(31)27(28)33/h4-7,9-12,24H,2-3,8,13-20H2,1H3,(H2,28,33)/t24-/m0/s1
InChIKeyVXKCYKXMVUMKKQ-DEOSSOPVSA-N
XLogP3.53
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinehexanamide, 4-(2-(methylthio)phenyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1)
CID 11225543
6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11224758
Piperazinehexanamide derivative, 15
CID 11283795
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide
CID 71463272
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-propyl]-piperidin-4-yl}-2-phenyl-acetamide
CID 44207208
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]piperidine-4-carboxamide
CID 7619157
(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide
CID 11113330
2-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-YL]ethan-1-one
CID 16029420
2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17426244
(2Z)-6-(4-Methylpiperazine-1-carbonyl)-2-(phenylmethylidene)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 24793541

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90654672) is (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1.
What is the InChIKey of (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VXKCYKXMVUMKKQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-34-25-12-7-6-11-23(25)30-17-15-29(16-18-30)14-8-2-3-13-26(32)31-20-22-10-5-4-9-21(22)19-24(31)27(28)33/h4-7,9-12,24H,2-3,8,13-20H2,1H3,(H2,28,33)/t24-/m0/s1.
What are the key properties of (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90654672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).