N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide

C26H23ClN4O3S — CID 90130048

IUPACN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCCCCS2(=O)=O)cc1
InChIInChI=1S/C26H23ClN4O3S/c27-24-9-6-20(16-22(24)25-23-17-28-12-10-18(23)11-13-29-25)30-26(32)19-4-7-21(8-5-19)31-14-2-1-3-15-35(31,33)34/h4-13,16-17H,1-3,14-15H2,(H,30,32)
InChIKeyCLTAHQHBPOMXFQ-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.52
Rot. Bonds4

About N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide

N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide (PubChem CID 90130048) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
PubChem CID90130048
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC NameN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCCCCS2(=O)=O)cc1
InChIInChI=1S/C26H23ClN4O3S/c27-24-9-6-20(16-22(24)25-23-17-28-12-10-18(23)11-13-29-25)30-26(32)19-4-7-21(8-5-19)31-14-2-1-3-15-35(31,33)34/h4-13,16-17H,1-3,14-15H2,(H,30,32)
InChIKeyCLTAHQHBPOMXFQ-UHFFFAOYSA-N
XLogP5.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide (CID 90130048) is N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
The InChIKey is CLTAHQHBPOMXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c27-24-9-6-20(16-22(24)25-23-17-28-12-10-18(23)11-13-29-25)30-26(32)19-4-7-21(8-5-19)31-14-2-1-3-15-35(31,33)34/h4-13,16-17H,1-3,14-15H2,(H,30,32).
What are the key properties of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide has a molecular weight of 507.02 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide is sourced from PubChem (CID 90130048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).