N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide

C24H21ClFN3OS — CID 91030196

IUPACN-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C24H21ClFN3OS/c1-14(2)8-21(30)29-20-7-6-15(12-27-20)9-17-11-19-24(28-13-31-19)22(23(17)26)16-4-3-5-18(25)10-16/h3-7,10-14H,8-9H2,1-2H3,(H,27,29,30)
InChIKeyJCBJNUJDRRYTFA-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.73
Rot. Bonds6

About N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide

N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide (PubChem CID 91030196) has the molecular formula C24H21ClFN3OS and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide
PubChem CID91030196
Molecular FormulaC24H21ClFN3OS
Molecular Weight453.97 g/mol
Exact Mass453.11
IUPAC NameN-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C24H21ClFN3OS/c1-14(2)8-21(30)29-20-7-6-15(12-27-20)9-17-11-19-24(28-13-31-19)22(23(17)26)16-4-3-5-18(25)10-16/h3-7,10-14H,8-9H2,1-2H3,(H,27,29,30)
InChIKeyJCBJNUJDRRYTFA-UHFFFAOYSA-N
XLogP6.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide (CID 91030196) is N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide?
The InChIKey is JCBJNUJDRRYTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3OS/c1-14(2)8-21(30)29-20-7-6-15(12-27-20)9-17-11-19-24(28-13-31-19)22(23(17)26)16-4-3-5-18(25)10-16/h3-7,10-14H,8-9H2,1-2H3,(H,27,29,30).
What are the key properties of N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide?
N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide has a molecular weight of 453.97 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 91030196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).