N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide

C24H26N6O2S — CID 163271872

IUPACN-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide
SMILESCOC1CN(c2cncc(-c3ccc(C(=O)NCc4cc(NSC5CC5)ccn4)cc3)n2)C1
InChIInChI=1S/C24H26N6O2S/c1-32-20-14-30(15-20)23-13-25-12-22(28-23)16-2-4-17(5-3-16)24(31)27-11-19-10-18(8-9-26-19)29-33-21-6-7-21/h2-5,8-10,12-13,20-21H,6-7,11,14-15H2,1H3,(H,26,29)(H,27,31)
InChIKeyIXXNORBHNHKTGH-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.53
Rot. Bonds9

About N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide

N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide (PubChem CID 163271872) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide
PubChem CID163271872
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide
SMILESCOC1CN(c2cncc(-c3ccc(C(=O)NCc4cc(NSC5CC5)ccn4)cc3)n2)C1
InChIInChI=1S/C24H26N6O2S/c1-32-20-14-30(15-20)23-13-25-12-22(28-23)16-2-4-17(5-3-16)24(31)27-11-19-10-18(8-9-26-19)29-33-21-6-7-21/h2-5,8-10,12-13,20-21H,6-7,11,14-15H2,1H3,(H,26,29)(H,27,31)
InChIKeyIXXNORBHNHKTGH-UHFFFAOYSA-N
XLogP3.53
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide with MolForge

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Related Compounds

N-[(4-cyclopropylsulfonyl-2-pyridinyl)methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide
CID 175473879
N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-2-(6-ethoxypyrazin-2-yl)-1,3-oxazole-5-carboxamide
CID 163271841
4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid
CID 163271924
N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 163271267
N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-(6-methoxypyrazin-2-yl)pyridine-2-carboxamide
CID 163271317
N-[[6-(ethylamino)-2-methylpyrimidin-4-yl]methyl]-4-(3-methoxyazetidin-1-yl)benzamide
CID 177054960
4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-2-fluorobenzamide
CID 169251760
4-[(3R)-3-methoxypyrrolidin-1-yl]-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 99877599
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-4-methoxybutanamide
CID 155733971
N-[1-[4-(cyclopropylsulfanylamino)-2-pyridinyl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 169251274
N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde
CID 163271905
5-(4-methoxyphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]pyridine-3-carboxamide
CID 136518818

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide?
The IUPAC name of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide (CID 163271872) is N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide?
The canonical SMILES for N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide is COC1CN(c2cncc(-c3ccc(C(=O)NCc4cc(NSC5CC5)ccn4)cc3)n2)C1.
What is the InChIKey of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide?
The InChIKey is IXXNORBHNHKTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-32-20-14-30(15-20)23-13-25-12-22(28-23)16-2-4-17(5-3-16)24(31)27-11-19-10-18(8-9-26-19)29-33-21-6-7-21/h2-5,8-10,12-13,20-21H,6-7,11,14-15H2,1H3,(H,26,29)(H,27,31).
What are the key properties of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide?
N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide has a molecular weight of 462.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-4-[6-(3-methoxyazetidin-1-yl)pyrazin-2-yl]benzamide is sourced from PubChem (CID 163271872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).