N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide

C23H23ClN6OS — CID 163520666

IUPACN-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C2=CC(C(c3ccc(Cl)cc3)N3CCC3)C(c3ncn[nH]3)S2)ccn1
InChIInChI=1S/C23H23ClN6OS/c1-14(31)28-20-11-16(7-8-25-20)19-12-18(22(32-19)23-26-13-27-29-23)21(30-9-2-10-30)15-3-5-17(24)6-4-15/h3-8,11-13,18,21-22H,2,9-10H2,1H3,(H,25,28,31)(H,26,27,29)
InChIKeyDKNKSUYFYOILRA-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.70
Rot. Bonds6

About N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide

N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide (PubChem CID 163520666) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide
PubChem CID163520666
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC NameN-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C2=CC(C(c3ccc(Cl)cc3)N3CCC3)C(c3ncn[nH]3)S2)ccn1
InChIInChI=1S/C23H23ClN6OS/c1-14(31)28-20-11-16(7-8-25-20)19-12-18(22(32-19)23-26-13-27-29-23)21(30-9-2-10-30)15-3-5-17(24)6-4-15/h3-8,11-13,18,21-22H,2,9-10H2,1H3,(H,25,28,31)(H,26,27,29)
InChIKeyDKNKSUYFYOILRA-UHFFFAOYSA-N
XLogP4.70
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[(4-chlorophenyl)-(propylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 90320800
N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 77409425
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96981455
N-[4-[4-(4-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[b]thiophen-2-yl]-2-pyridinyl]acetamide
CID 56971355
N-[4-[4-(3-chlorophenyl)-2-[(1S)-1-hydroxyethyl]-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 99647046
N-(4-pyridin-2-yl-2-pyridinyl)acetamide
CID 22601790
N-[4-[5-(azetidin-1-ylsulfonyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293550
N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide
CID 88589409
1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 149277993
ethane;N-(4-propan-2-yl-2-pyridinyl)acetamide
CID 166478148
1-(4-chlorophenyl)-1-pyrrolidin-1-ylpropan-2-one
CID 70539121
N-[4-[6-amino-5-(1,2-thiazolidin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 166785667

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide (CID 163520666) is N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C2=CC(C(c3ccc(Cl)cc3)N3CCC3)C(c3ncn[nH]3)S2)ccn1.
What is the InChIKey of N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide?
The InChIKey is DKNKSUYFYOILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-14(31)28-20-11-16(7-8-25-20)19-12-18(22(32-19)23-26-13-27-29-23)21(30-9-2-10-30)15-3-5-17(24)6-4-15/h3-8,11-13,18,21-22H,2,9-10H2,1H3,(H,25,28,31)(H,26,27,29).
What are the key properties of N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide?
N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide has a molecular weight of 467.00 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[azetidin-1-yl-(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 163520666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).