3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

C20H23N5OS — CID 55933192

IUPAC3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCN2CCN(c3ncccn3)CC2)sc2ccccc12
InChIInChI=1S/C20H23N5OS/c1-15-16-5-2-3-6-17(16)27-18(15)19(26)21-9-10-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h2-8H,9-14H2,1H3,(H,21,26)
InChIKeyJCPASEVGOSYVPW-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.55
Rot. Bonds5

About 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 55933192) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID55933192
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC Name3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCCN2CCN(c3ncccn3)CC2)sc2ccccc12
InChIInChI=1S/C20H23N5OS/c1-15-16-5-2-3-6-17(16)27-18(15)19(26)21-9-10-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h2-8H,9-14H2,1H3,(H,21,26)
InChIKeyJCPASEVGOSYVPW-UHFFFAOYSA-N
XLogP2.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55990263
3-ethoxy-5-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 55930778
3-chloro-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 44896579
2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
CID 119947504
5-methyl-N-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]thiophene-2-carboxamide
CID 55933830
3-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 9243315
3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 38543150
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 91795590
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
2-(1-benzofuran-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 139755694
3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]imidazole-4-carboxamide
CID 118761818
3-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 47068455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 55933192) is 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCCN2CCN(c3ncccn3)CC2)sc2ccccc12.
What is the InChIKey of 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JCPASEVGOSYVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-15-16-5-2-3-6-17(16)27-18(15)19(26)21-9-10-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h2-8H,9-14H2,1H3,(H,21,26).
What are the key properties of 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55933192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).