[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

C20H27ClN6O2S — CID 145315789

IUPAC[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCN(Cc3ccc(N4CCOCC4)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H27ClN6O2S/c1-30-23-19-4-5-27(22-19)20(28)26-8-6-24(7-9-26)15-16-2-3-18(17(21)14-16)25-10-12-29-13-11-25/h2-5,14H,6-13,15H2,1H3,(H,22,23)
InChIKeyVGVUTICDHKTJPA-UHFFFAOYSA-N
MW451.00 g/mol
LogP2.85
Rot. Bonds5

About [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone

[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (PubChem CID 145315789) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
PubChem CID145315789
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC Name[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
SMILESCSNc1ccn(C(=O)N2CCN(Cc3ccc(N4CCOCC4)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H27ClN6O2S/c1-30-23-19-4-5-27(22-19)20(28)26-8-6-24(7-9-26)15-16-2-3-18(17(21)14-16)25-10-12-29-13-11-25/h2-5,14H,6-13,15H2,1H3,(H,22,23)
InChIKeyVGVUTICDHKTJPA-UHFFFAOYSA-N
XLogP2.85
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264
[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 142482907
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 142483135
[1-[(2-chloro-3-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315585
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
N-[1-[4-[[4-chloro-3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142482933
[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone
CID 145315706
N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483120
(4-chloropyrazol-1-yl)-[4-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118526524
N-[1-[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332034
[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315571

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone (CID 145315789) is [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is CSNc1ccn(C(=O)N2CCN(Cc3ccc(N4CCOCC4)c(Cl)c3)CC2)n1.
What is the InChIKey of [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
The InChIKey is VGVUTICDHKTJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2S/c1-30-23-19-4-5-27(22-19)20(28)26-8-6-24(7-9-26)15-16-2-3-18(17(21)14-16)25-10-12-29-13-11-25/h2-5,14H,6-13,15H2,1H3,(H,22,23).
What are the key properties of [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone?
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone has a molecular weight of 451.00 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).