N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

C22H27N5OS — CID 51653507

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccccn4)CC3)c2C#N)C1
InChIInChI=1S/C22H27N5OS/c1-16-5-6-17-18(15-23)22(29-19(17)14-16)25-21(28)7-9-26-10-12-27(13-11-26)20-4-2-3-8-24-20/h2-4,8,16H,5-7,9-14H2,1H3,(H,25,28)/t16-/m1/s1
InChIKeyVCPMSXXTBWOSJQ-MRXNPFEDSA-N
MW409.56 g/mol
LogP3.29
Rot. Bonds5

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (PubChem CID 51653507) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
PubChem CID51653507
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccccn4)CC3)c2C#N)C1
InChIInChI=1S/C22H27N5OS/c1-16-5-6-17-18(15-23)22(29-19(17)14-16)25-21(28)7-9-26-10-12-27(13-11-26)20-4-2-3-8-24-20/h2-4,8,16H,5-7,9-14H2,1H3,(H,25,28)/t16-/m1/s1
InChIKeyVCPMSXXTBWOSJQ-MRXNPFEDSA-N
XLogP3.29
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide with MolForge

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Related Compounds

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3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
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4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (CID 51653507) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is C[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccccn4)CC3)c2C#N)C1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is VCPMSXXTBWOSJQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-16-5-6-17-18(15-23)22(29-19(17)14-16)25-21(28)7-9-26-10-12-27(13-11-26)20-4-2-3-8-24-20/h2-4,8,16H,5-7,9-14H2,1H3,(H,25,28)/t16-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 51653507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).