N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol

C24H22N4O3S4 — CID 143791071

IUPACN-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol
SMILESCCNC(=O)c1cc(Oc2ccc3sc(SC)nc3c2)ccn1.CSc1nc2cc(O)ccc2s1
InChIInChI=1S/C16H15N3O2S2.C8H7NOS2/c1-3-17-15(20)13-9-11(6-7-18-13)21-10-4-5-14-12(8-10)19-16(22-2)23-14;1-11-8-9-6-4-5(10)2-3-7(6)12-8/h4-9H,3H2,1-2H3,(H,17,20);2-4,10H,1H3
InChIKeyDQCUIKRXBJFYPS-UHFFFAOYSA-N
MW542.73 g/mol
LogP6.68
Rot. Bonds6

About N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol

N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol (PubChem CID 143791071) has the molecular formula C24H22N4O3S4 and a molecular weight of 542.73 g/mol. Its IUPAC name is N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol.

Molecular Properties

Compound NameN-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol
PubChem CID143791071
Molecular FormulaC24H22N4O3S4
Molecular Weight542.73 g/mol
Exact Mass542.06
IUPAC NameN-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol
SMILESCCNC(=O)c1cc(Oc2ccc3sc(SC)nc3c2)ccn1.CSc1nc2cc(O)ccc2s1
InChIInChI=1S/C16H15N3O2S2.C8H7NOS2/c1-3-17-15(20)13-9-11(6-7-18-13)21-10-4-5-14-12(8-10)19-16(22-2)23-14;1-11-8-9-6-4-5(10)2-3-7(6)12-8/h4-9H,3H2,1-2H3,(H,17,20);2-4,10H,1H3
InChIKeyDQCUIKRXBJFYPS-UHFFFAOYSA-N
XLogP6.68
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-[[(2,4-dihydroxybenzoyl)amino]carbamoyl]phenoxy]-N-ethylpyridine-2-carboxamide
CID 143062051
4-(3,4-diaminophenoxy)-N-ethylpyridine-2-carboxamide
CID 89129780
4-[[2-(ethylcarbamoyl)-1-benzothiophen-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 56644831
N-ethyl-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 158271800
N-methyl-4-[[2-(4-methylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
CID 22040960
4-(2-bromo-4-methoxyphenoxy)-N-ethylpyridine-2-carboxamide
CID 104707708
4-[[2-(cyclohexylamino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89193535
4-(5-bromo-2-fluorophenoxy)-N-ethylpyridine-2-carboxamide
CID 114673379
4-(5-bromo-2-methylphenoxy)-N-ethylpyridine-2-carboxamide
CID 107284547
4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 21037243
3-[[2-(ethylcarbamoyl)-4-pyridinyl]oxy]pyridine-4-carboxylic acid
CID 81436631
4-(4-amino-2-chlorophenoxy)-N-ethylpyridine-2-carboxamide
CID 43517931

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol?
The IUPAC name of N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol (CID 143791071) is N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol.
What is the SMILES notation for N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol?
The canonical SMILES for N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol is CCNC(=O)c1cc(Oc2ccc3sc(SC)nc3c2)ccn1.CSc1nc2cc(O)ccc2s1.
What is the InChIKey of N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol?
The InChIKey is DQCUIKRXBJFYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2.C8H7NOS2/c1-3-17-15(20)13-9-11(6-7-18-13)21-10-4-5-14-12(8-10)19-16(22-2)23-14;1-11-8-9-6-4-5(10)2-3-7(6)12-8/h4-9H,3H2,1-2H3,(H,17,20);2-4,10H,1H3.
What are the key properties of N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol?
N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol has a molecular weight of 542.73 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)oxy]pyridine-2-carboxamide;2-methylsulfanyl-1,3-benzothiazol-5-ol is sourced from PubChem (CID 143791071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).