N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide

C19H22ClN3O2S — CID 18114915

IUPACN-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C19H22ClN3O2S/c1-14(24)21-12-15-2-4-16(5-3-15)19(25)23-10-8-22(9-11-23)13-17-6-7-18(20)26-17/h2-7H,8-13H2,1H3,(H,21,24)
InChIKeyWKMWHLBZZHHLQU-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.00
Rot. Bonds5

About N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide

N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide (PubChem CID 18114915) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
PubChem CID18114915
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C19H22ClN3O2S/c1-14(24)21-12-15-2-4-16(5-3-15)19(25)23-10-8-22(9-11-23)13-17-6-7-18(20)26-17/h2-7H,8-13H2,1H3,(H,21,24)
InChIKeyWKMWHLBZZHHLQU-UHFFFAOYSA-N
XLogP3.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide (CID 18114915) is N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide?
The InChIKey is WKMWHLBZZHHLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-14(24)21-12-15-2-4-16(5-3-15)19(25)23-10-8-22(9-11-23)13-17-6-7-18(20)26-17/h2-7H,8-13H2,1H3,(H,21,24).
What are the key properties of N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide?
N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide has a molecular weight of 391.92 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide is sourced from PubChem (CID 18114915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).