2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C22H13Cl2F3N4O3S — CID 87445766

IUPAC2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CCl)Nc1nc2ccc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4Cl)c3)nc2s1
InChIInChI=1S/C22H13Cl2F3N4O3S/c23-10-16(32)30-21-29-15-7-8-17(31-20(15)35-21)34-12-4-1-3-11(9-12)28-19(33)13-5-2-6-14(18(13)24)22(25,26)27/h1-9H,10H2,(H,28,33)(H,29,30,32)
InChIKeyHAPSDHGVXGEUHY-UHFFFAOYSA-N
MW541.34 g/mol
LogP6.59
Rot. Bonds6

About 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87445766) has the molecular formula C22H13Cl2F3N4O3S and a molecular weight of 541.34 g/mol. Its IUPAC name is 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87445766
Molecular FormulaC22H13Cl2F3N4O3S
Molecular Weight541.34 g/mol
Exact Mass540.00
IUPAC Name2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CCl)Nc1nc2ccc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4Cl)c3)nc2s1
InChIInChI=1S/C22H13Cl2F3N4O3S/c23-10-16(32)30-21-29-15-7-8-17(31-20(15)35-21)34-12-4-1-3-11(9-12)28-19(33)13-5-2-6-14(18(13)24)22(25,26)27/h1-9H,10H2,(H,28,33)(H,29,30,32)
InChIKeyHAPSDHGVXGEUHY-UHFFFAOYSA-N
XLogP6.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.34
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86646004
N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide
CID 59506997
N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 89032922
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219901
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate
CID 71328026
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
CID 87446414
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
N-[5-[4-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219902
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 87445766) is 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide is O=C(CCl)Nc1nc2ccc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4Cl)c3)nc2s1.
What is the InChIKey of 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HAPSDHGVXGEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O3S/c23-10-16(32)30-21-29-15-7-8-17(31-20(15)35-21)34-12-4-1-3-11(9-12)28-19(33)13-5-2-6-14(18(13)24)22(25,26)27/h1-9H,10H2,(H,28,33)(H,29,30,32).
What are the key properties of 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.34 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87445766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).