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

C23H27N3OS — CID 9036031

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide
SMILESCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H27N3OS/c1-26(20-11-6-8-16-7-2-3-9-17(16)20)14-13-22(27)25-23-19(15-24)18-10-4-5-12-21(18)28-23/h2-3,7,9,20H,4-6,8,10-14H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeySMUZIIKHQMKHLD-HXUWFJFHSA-N
MW393.56 g/mol
LogP4.84
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide (PubChem CID 9036031) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide
PubChem CID9036031
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide
SMILESCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H27N3OS/c1-26(20-11-6-8-16-7-2-3-9-17(16)20)14-13-22(27)25-23-19(15-24)18-10-4-5-12-21(18)28-23/h2-3,7,9,20H,4-6,8,10-14H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeySMUZIIKHQMKHLD-HXUWFJFHSA-N
XLogP4.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
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CID 27067386
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl(2-phenoxyethyl)amino]propanamide
CID 8797523
3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-phenylpropanamide
CID 46683151
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
CID 24589152
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050116
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 24595057
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
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CID 759528

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide (CID 9036031) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide is CN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@@H]1CCCc2ccccc21.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide?
The InChIKey is SMUZIIKHQMKHLD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-26(20-11-6-8-16-7-2-3-9-17(16)20)14-13-22(27)25-23-19(15-24)18-10-4-5-12-21(18)28-23/h2-3,7,9,20H,4-6,8,10-14H2,1H3,(H,25,27)/t20-/m1/s1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide has a molecular weight of 393.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanamide is sourced from PubChem (CID 9036031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).