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

C25H26ClN7OS — CID 66749530

IUPACN-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(N(C)C)C3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C25H26ClN7OS/c1-15(34)30-22-10-17(8-9-27-22)21-11-20(24(35-21)25-28-14-29-31-25)23(16-4-6-18(26)7-5-16)33-12-19(13-33)32(2)3/h4-11,14,19,23H,12-13H2,1-3H3,(H,27,30,34)(H,28,29,31)
InChIKeyBMQGKFSCHFGJRT-UHFFFAOYSA-N
MW508.05 g/mol
LogP4.54
Rot. Bonds7

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

N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide (PubChem CID 66749530) has the molecular formula C25H26ClN7OS and a molecular weight of 508.05 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
PubChem CID66749530
Molecular FormulaC25H26ClN7OS
Molecular Weight508.05 g/mol
Exact Mass507.16
IUPAC NameN-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(N(C)C)C3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C25H26ClN7OS/c1-15(34)30-22-10-17(8-9-27-22)21-11-20(24(35-21)25-28-14-29-31-25)23(16-4-6-18(26)7-5-16)33-12-19(13-33)32(2)3/h4-11,14,19,23H,12-13H2,1-3H3,(H,27,30,34)(H,28,29,31)
InChIKeyBMQGKFSCHFGJRT-UHFFFAOYSA-N
XLogP4.54
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.05
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide (CID 66749530) is N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(N(C)C)C3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The InChIKey is BMQGKFSCHFGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7OS/c1-15(34)30-22-10-17(8-9-27-22)21-11-20(24(35-21)25-28-14-29-31-25)23(16-4-6-18(26)7-5-16)33-12-19(13-33)32(2)3/h4-11,14,19,23H,12-13H2,1-3H3,(H,27,30,34)(H,28,29,31).
What are the key properties of N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide has a molecular weight of 508.05 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 66749530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).