N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide

C23H20ClN5O3S — CID 90130277

IUPACN-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3[nH]ccc3n2)c1)c1ccc(N2CCCNS2(=O)=O)cc1
InChIInChI=1S/C23H20ClN5O3S/c24-19-7-4-16(14-18(19)20-8-9-21-22(28-20)10-12-25-21)27-23(30)15-2-5-17(6-3-15)29-13-1-11-26-33(29,31)32/h2-10,12,14,25-26H,1,11,13H2,(H,27,30)
InChIKeyUVXRRVAFYRUYOF-UHFFFAOYSA-N
MW481.97 g/mol
LogP4.18
Rot. Bonds4

About N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide

N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide (PubChem CID 90130277) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
PubChem CID90130277
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC NameN-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3[nH]ccc3n2)c1)c1ccc(N2CCCNS2(=O)=O)cc1
InChIInChI=1S/C23H20ClN5O3S/c24-19-7-4-16(14-18(19)20-8-9-21-22(28-20)10-12-25-21)27-23(30)15-2-5-17(6-3-15)29-13-1-11-26-33(29,31)32/h2-10,12,14,25-26H,1,11,13H2,(H,27,30)
InChIKeyUVXRRVAFYRUYOF-UHFFFAOYSA-N
XLogP4.18
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(1H-pyrrolo[2,3-c]pyridin-7-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130248
N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
CID 118466566
N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90129886
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide;N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide;2-cyano-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide;N-(3-isoquinolin-1-yl-4-methylphenyl)-2-methyl-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 158539693
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-quinolin-7-ylbenzamide
CID 118466685
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
CID 118466518
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 110162725

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide (CID 90130277) is N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc3[nH]ccc3n2)c1)c1ccc(N2CCCNS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The InChIKey is UVXRRVAFYRUYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c24-19-7-4-16(14-18(19)20-8-9-21-22(28-20)10-12-25-21)27-23(30)15-2-5-17(6-3-15)29-13-1-11-26-33(29,31)32/h2-10,12,14,25-26H,1,11,13H2,(H,27,30).
What are the key properties of N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide has a molecular weight of 481.97 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide is sourced from PubChem (CID 90130277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).