N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide

C18H18N4OS — CID 122317482

IUPACN-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1nccc(N2CCCC2)n1)c1cc2ccccc2s1
InChIInChI=1S/C18H18N4OS/c23-18(15-11-13-5-1-2-6-14(13)24-15)20-12-16-19-8-7-17(21-16)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12H2,(H,20,23)
InChIKeyNZNBTVPKJHITTB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.22
Rot. Bonds4

About N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide

N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 122317482) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID122317482
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1nccc(N2CCCC2)n1)c1cc2ccccc2s1
InChIInChI=1S/C18H18N4OS/c23-18(15-11-13-5-1-2-6-14(13)24-15)20-12-16-19-8-7-17(21-16)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12H2,(H,20,23)
InChIKeyNZNBTVPKJHITTB-UHFFFAOYSA-N
XLogP3.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 72717998
2,4-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 91966531
3-chloro-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 91966623
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 122317397
1-methyl-3-phenyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]pyrazole-5-carboxamide
CID 122318478
7-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 122317401
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
2,2-diphenyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]acetamide
CID 91966645
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 121137119
2,2-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 72717995
5-bromo-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122317411
2,5-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]furan-3-carboxamide
CID 122317438

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 122317482) is N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1nccc(N2CCCC2)n1)c1cc2ccccc2s1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NZNBTVPKJHITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(15-11-13-5-1-2-6-14(13)24-15)20-12-16-19-8-7-17(21-16)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12H2,(H,20,23).
What are the key properties of N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 122317482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).