N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide

C18H18N4OS — CID 124885406

IUPACN-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCN1c1cccnn1)c1csc2ccccc12
InChIInChI=1S/C18H18N4OS/c23-18(15-12-24-16-7-2-1-6-14(15)16)19-11-13-5-4-10-22(13)17-8-3-9-20-21-17/h1-3,6-9,12-13H,4-5,10-11H2,(H,19,23)/t13-/m0/s1
InChIKeyCVWLVHWDNKSCCG-ZDUSSCGKSA-N
MW338.44 g/mol
LogP3.09
Rot. Bonds4

About N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide

N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide (PubChem CID 124885406) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
PubChem CID124885406
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCN1c1cccnn1)c1csc2ccccc12
InChIInChI=1S/C18H18N4OS/c23-18(15-12-24-16-7-2-1-6-14(15)16)19-11-13-5-4-10-22(13)17-8-3-9-20-21-17/h1-3,6-9,12-13H,4-5,10-11H2,(H,19,23)/t13-/m0/s1
InChIKeyCVWLVHWDNKSCCG-ZDUSSCGKSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 122151809
2-(4-aminophenyl)-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]acetamide
CID 119890443
N-[[1-(1,2-thiazol-5-ylmethyl)azetidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 154794127
N-[(2-methylphenyl)methyl]-2-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]acetamide
CID 95600155
3-amino-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]cyclohexane-1-carboxamide
CID 119890453
7-amino-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]heptanamide
CID 119890433
2-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 95764484
2-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 95764485
(1-pyridazin-3-ylpyrrolidin-2-yl)methanol
CID 62482647
N-[(1S)-1-phenylethyl]-2-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]acetamide
CID 95600131
(2S,4S)-2-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120637035
3-indol-1-yl-N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]propanamide
CID 96504030

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide (CID 124885406) is N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide is O=C(NC[C@@H]1CCCN1c1cccnn1)c1csc2ccccc12.
What is the InChIKey of N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is CVWLVHWDNKSCCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(15-12-24-16-7-2-1-6-14(15)16)19-11-13-5-4-10-22(13)17-8-3-9-20-21-17/h1-3,6-9,12-13H,4-5,10-11H2,(H,19,23)/t13-/m0/s1.
What are the key properties of N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124885406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).