N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide

C22H19ClN4OS — CID 71454869

IUPACN-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
SMILESO=C(CCCc1ccc2cccnc2n1)NCc1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClN4OS/c23-17-6-1-4-16(12-17)22-27-19(14-29-22)13-25-20(28)8-2-7-18-10-9-15-5-3-11-24-21(15)26-18/h1,3-6,9-12,14H,2,7-8,13H2,(H,25,28)
InChIKeyCTOCOMPBYTZWOK-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.05
Rot. Bonds7

About N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide

N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide (PubChem CID 71454869) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide.

Molecular Properties

Compound NameN-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
PubChem CID71454869
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC NameN-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
SMILESO=C(CCCc1ccc2cccnc2n1)NCc1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClN4OS/c23-17-6-1-4-16(12-17)22-27-19(14-29-22)13-25-20(28)8-2-7-18-10-9-15-5-3-11-24-21(15)26-18/h1,3-6,9-12,14H,2,7-8,13H2,(H,25,28)
InChIKeyCTOCOMPBYTZWOK-UHFFFAOYSA-N
XLogP5.05
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide?
The IUPAC name of N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide (CID 71454869) is N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide.
What is the SMILES notation for N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide?
The canonical SMILES for N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide is O=C(CCCc1ccc2cccnc2n1)NCc1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide?
The InChIKey is CTOCOMPBYTZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-17-6-1-4-16(12-17)22-27-19(14-29-22)13-25-20(28)8-2-7-18-10-9-15-5-3-11-24-21(15)26-18/h1,3-6,9-12,14H,2,7-8,13H2,(H,25,28).
What are the key properties of N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide?
N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide has a molecular weight of 422.94 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide is sourced from PubChem (CID 71454869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).