N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

C26H29N3O2S — CID 164889315

IUPACN-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1
InChIInChI=1S/C26H29N3O2S/c30-25(28-17-18-9-11-27-12-10-18)24-16-22-8-7-21(15-23(22)32-24)19-3-5-20(6-4-19)26(31)29-13-1-2-14-29/h3-8,15-16,18,27H,1-2,9-14,17H2,(H,28,30)
InChIKeyNSVFHNUAYDJYGY-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.53
Rot. Bonds5

About N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 164889315) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID164889315
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1
InChIInChI=1S/C26H29N3O2S/c30-25(28-17-18-9-11-27-12-10-18)24-16-22-8-7-21(15-23(22)32-24)19-3-5-20(6-4-19)26(31)29-13-1-2-14-29/h3-8,15-16,18,27H,1-2,9-14,17H2,(H,28,30)
InChIKeyNSVFHNUAYDJYGY-UHFFFAOYSA-N
XLogP4.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 164889338
4,5-bis[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
CID 155563587
3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 69106564
N-(piperidin-4-ylmethyl)-5-(4-piperidin-1-ylphenyl)-1H-indole-2-carboxamide
CID 164625128
6-fluoro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 81105185
4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 142738667
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 91624557
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-1-benzothiophene-2-carboxamide
CID 172986379
N-(piperidin-4-ylmethyl)pyridine-4-carboxamide chloride
CID 53312688
6-(4-cyclohexylphenyl)-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 164889369
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461374

Frequently Asked Questions

What is the IUPAC name of N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (CID 164889315) is N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1.
What is the InChIKey of N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NSVFHNUAYDJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c30-25(28-17-18-9-11-27-12-10-18)24-16-22-8-7-21(15-23(22)32-24)19-3-5-20(6-4-19)26(31)29-13-1-2-14-29/h3-8,15-16,18,27H,1-2,9-14,17H2,(H,28,30).
What are the key properties of N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 164889315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).