(2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone

C22H29ClN2OS — CID 166633188

IUPAC(2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone
SMILESCCCCCCCN1CCN(C(=O)c2ccccc2Cl)CC1c1cccs1
InChIInChI=1S/C22H29ClN2OS/c1-2-3-4-5-8-13-24-14-15-25(17-20(24)21-12-9-16-27-21)22(26)18-10-6-7-11-19(18)23/h6-7,9-12,16,20H,2-5,8,13-15,17H2,1H3
InChIKeySTASGJACHFVJHN-UHFFFAOYSA-N
MW405.01 g/mol
LogP5.87
Rot. Bonds8

About (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone

(2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone (PubChem CID 166633188) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone
PubChem CID166633188
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC Name(2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone
SMILESCCCCCCCN1CCN(C(=O)c2ccccc2Cl)CC1c1cccs1
InChIInChI=1S/C22H29ClN2OS/c1-2-3-4-5-8-13-24-14-15-25(17-20(24)21-12-9-16-27-21)22(26)18-10-6-7-11-19(18)23/h6-7,9-12,16,20H,2-5,8,13-15,17H2,1H3
InChIKeySTASGJACHFVJHN-UHFFFAOYSA-N
XLogP5.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-thiophen-2-ylpiperidine
CID 102544362
(2-chlorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110602874
1-butyl-2-thiophen-2-ylpyrrolidine
CID 102544357
(2R,4S)-N-butyl-3-(2-chlorobenzoyl)-2-thiophen-2-yl-1,3-thiazolidine-4-carboxamide
CID 7498305
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
3-(4-methyl-3-thiophen-2-ylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 166315721
(2-methylphenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786844
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
(5-bromo-2-chlorophenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 90522164
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone (CID 166633188) is (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone is CCCCCCCN1CCN(C(=O)c2ccccc2Cl)CC1c1cccs1.
What is the InChIKey of (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone?
The InChIKey is STASGJACHFVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2OS/c1-2-3-4-5-8-13-24-14-15-25(17-20(24)21-12-9-16-27-21)22(26)18-10-6-7-11-19(18)23/h6-7,9-12,16,20H,2-5,8,13-15,17H2,1H3.
What are the key properties of (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone?
(2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone has a molecular weight of 405.01 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(4-heptyl-3-thiophen-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166633188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).