N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide

C21H27N5O6S2 — CID 143828141

IUPACN-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide
SMILESCOC[C@@H](C)Oc1cc(C(=O)NC(N)=S)cc(Oc2ccc(S(=O)(=O)N3CCNCC3)cc2)n1
InChIInChI=1S/C21H27N5O6S2/c1-14(13-30-2)31-18-11-15(20(27)25-21(22)33)12-19(24-18)32-16-3-5-17(6-4-16)34(28,29)26-9-7-23-8-10-26/h3-6,11-12,14,23H,7-10,13H2,1-2H3,(H3,22,25,27,33)/t14-/m1/s1
InChIKeyWTXBQJXMGSIUDX-CQSZACIVSA-N
MW509.61 g/mol
LogP0.85
Rot. Bonds9

About N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide

N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide (PubChem CID 143828141) has the molecular formula C21H27N5O6S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide
PubChem CID143828141
Molecular FormulaC21H27N5O6S2
Molecular Weight509.61 g/mol
Exact Mass509.14
IUPAC NameN-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide
SMILESCOC[C@@H](C)Oc1cc(C(=O)NC(N)=S)cc(Oc2ccc(S(=O)(=O)N3CCNCC3)cc2)n1
InChIInChI=1S/C21H27N5O6S2/c1-14(13-30-2)31-18-11-15(20(27)25-21(22)33)12-19(24-18)32-16-3-5-17(6-4-16)34(28,29)26-9-7-23-8-10-26/h3-6,11-12,14,23H,7-10,13H2,1-2H3,(H3,22,25,27,33)/t14-/m1/s1
InChIKeyWTXBQJXMGSIUDX-CQSZACIVSA-N
XLogP0.85
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid
CID 67486111
2-[4-(azetidine-1-carbonyl)phenoxy]-6-[(2R)-1-methoxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 67765354
(4-piperazin-1-ylsulfonylphenyl)thiourea
CID 169360083
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-[4-(2-methylpropoxy)phenyl]sulfonylpiperazine
CID 43362237
2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide
CID 143853410
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one
CID 82164843
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87420004
1-ethyl-4-[[6-[(2R)-1-methoxypropan-2-yl]oxy-3-pyridinyl]sulfonyl]piperazine
CID 141059153

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide?
The IUPAC name of N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide (CID 143828141) is N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide?
The canonical SMILES for N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide is COC[C@@H](C)Oc1cc(C(=O)NC(N)=S)cc(Oc2ccc(S(=O)(=O)N3CCNCC3)cc2)n1.
What is the InChIKey of N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide?
The InChIKey is WTXBQJXMGSIUDX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O6S2/c1-14(13-30-2)31-18-11-15(20(27)25-21(22)33)12-19(24-18)32-16-3-5-17(6-4-16)34(28,29)26-9-7-23-8-10-26/h3-6,11-12,14,23H,7-10,13H2,1-2H3,(H3,22,25,27,33)/t14-/m1/s1.
What are the key properties of N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide?
N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(4-piperazin-1-ylsulfonylphenoxy)pyridine-4-carboxamide is sourced from PubChem (CID 143828141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).