N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide

C17H26ClN3O2S — CID 37209915

IUPACN-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C17H26ClN3O2S/c1-17(2,3)16(23)19-7-6-15(22)21-10-8-20(9-11-21)12-13-4-5-14(18)24-13/h4-5H,6-12H2,1-3H3,(H,19,23)
InChIKeyDLIDCSJVFBKQLY-UHFFFAOYSA-N
MW371.93 g/mol
LogP2.60
Rot. Bonds5

About N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 37209915) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID37209915
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC NameN-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C17H26ClN3O2S/c1-17(2,3)16(23)19-7-6-15(22)21-10-8-20(9-11-21)12-13-4-5-14(18)24-13/h4-5H,6-12H2,1-3H3,(H,19,23)
InChIKeyDLIDCSJVFBKQLY-UHFFFAOYSA-N
XLogP2.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide (CID 37209915) is N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is DLIDCSJVFBKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S/c1-17(2,3)16(23)19-7-6-15(22)21-10-8-20(9-11-21)12-13-4-5-14(18)24-13/h4-5H,6-12H2,1-3H3,(H,19,23).
What are the key properties of N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 371.93 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 37209915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).