acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide

C24H28N6OS — CID 145460008

IUPACacetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide
SMILESC/N=C(\N)N(C)C(=O)C(CCNc1cccnc1)c1cc(-c2ccccc2)cs1.CC#N
InChIInChI=1S/C22H25N5OS.C2H3N/c1-24-22(23)27(2)21(28)19(10-12-26-18-9-6-11-25-14-18)20-13-17(15-29-20)16-7-4-3-5-8-16;1-2-3/h3-9,11,13-15,19,26H,10,12H2,1-2H3,(H2,23,24);1H3
InChIKeyFMEYCOPPBAUOGI-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.33
Rot. Bonds7

About acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide

acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide (PubChem CID 145460008) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide.

Molecular Properties

Compound Nameacetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide
PubChem CID145460008
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Nameacetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide
SMILESC/N=C(\N)N(C)C(=O)C(CCNc1cccnc1)c1cc(-c2ccccc2)cs1.CC#N
InChIInChI=1S/C22H25N5OS.C2H3N/c1-24-22(23)27(2)21(28)19(10-12-26-18-9-6-11-25-14-18)20-13-17(15-29-20)16-7-4-3-5-8-16;1-2-3/h3-9,11,13-15,19,26H,10,12H2,1-2H3,(H2,23,24);1H3
InChIKeyFMEYCOPPBAUOGI-UHFFFAOYSA-N
XLogP4.33
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide?
The IUPAC name of acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide (CID 145460008) is acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide.
What is the SMILES notation for acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide?
The canonical SMILES for acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide is C/N=C(\N)N(C)C(=O)C(CCNc1cccnc1)c1cc(-c2ccccc2)cs1.CC#N.
What is the InChIKey of acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide?
The InChIKey is FMEYCOPPBAUOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS.C2H3N/c1-24-22(23)27(2)21(28)19(10-12-26-18-9-6-11-25-14-18)20-13-17(15-29-20)16-7-4-3-5-8-16;1-2-3/h3-9,11,13-15,19,26H,10,12H2,1-2H3,(H2,23,24);1H3.
What are the key properties of acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide?
acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide has a molecular weight of 448.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide is sourced from PubChem (CID 145460008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).