(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

C18H28ClN3OS — CID 99952119

IUPAC(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C18H28ClN3OS/c1-3-17(24-16-7-5-15(19)6-8-16)18(23)20-9-4-10-22-13-11-21(2)12-14-22/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyLUIZLIKKDFKIAC-QGZVFWFLSA-N
MW369.96 g/mol
LogP2.96
Rot. Bonds8

About (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide

(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (PubChem CID 99952119) has the molecular formula C18H28ClN3OS and a molecular weight of 369.96 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
PubChem CID99952119
Molecular FormulaC18H28ClN3OS
Molecular Weight369.96 g/mol
Exact Mass369.16
IUPAC Name(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C18H28ClN3OS/c1-3-17(24-16-7-5-15(19)6-8-16)18(23)20-9-4-10-22-13-11-21(2)12-14-22/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyLUIZLIKKDFKIAC-QGZVFWFLSA-N
XLogP2.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.96
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 28631806
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
2-(4-chlorophenyl)sulfanyl-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide
CID 132762741
(2R)-2-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)butanamide
CID 93487779
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]butanamide
CID 30394251
2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide
CID 132659536
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
2-(4-chlorophenyl)sulfanyl-N-(cyclohexylmethyl)butanamide
CID 133235793
2-(4-chlorophenyl)sulfanyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 86823651
2-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 62854713
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718
2-(4-chlorophenyl)sulfanyl-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]butanamide
CID 132665924

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide (CID 99952119) is (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
The InChIKey is LUIZLIKKDFKIAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28ClN3OS/c1-3-17(24-16-7-5-15(19)6-8-16)18(23)20-9-4-10-22-13-11-21(2)12-14-22/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide?
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide has a molecular weight of 369.96 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 99952119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).